text:
, occurring both naturally (gemstones) and synthetically. Their physical and chemical properties are closely related to the structure and composition. In particular, Ce3+-doped garnet phosphors have a long history and are widely applied, ranging from flying spot cameras, lasers and phosphors in fluorescent tubes to more recent applications in white light LEDs, as afterglow materials and scintillators for medical imaging. Garnet phosphors are unique in their tunability of the luminescence properties through variations in the \{A\}, [B] and (C) cation sublattice. The flexibility in phosphor composition and the tunable luminescence properties rely on design and synthesis strategies for new garnet compositions with tailor-made luminescence properties. It is the aim of this review to discuss the variation in luminescence properties of Ce3+-doped garnet materials in relation to the applications. This review will provide insight into the relation between crystal chemistry and luminescence for the important class of Ce3+-doped garnet phosphors. It will summarize previous research on the structural design and optical properties of garnet phosphors and also discuss future research opportunities in this field. [ABSTRACT FROM AUTHOR]},
  file = {/Users/shyue/Zotero/storage/7AW582CE/2017 - Xia, Meijerink - Chemical Society Reviews.pdf},
  journal = {Chemical Society Reviews},
  number = {1}
}

@article{xiaChemicalUnitCosubstitution2015,
  title = {Chemical {{Unit Cosubstitution}} and {{Tuning}} of {{Photoluminescence}} in the {{Ca2}}({{Al1}}-{{xMgx}})({{Al1}}-{{xSi1}}+x){{O7}}:{{Eu2}}+ {{Phosphor}}},
  author = {Xia, Zhiguo and Ma, Chonggeng and Molokeev, Maxim S. and Liu, Quanlin and Rickert, Karl and Poeppelmeier, Kenneth R.},
  year = {2015},
  volume = {137},
  pages = {12494--12497},
  issn = {15205126},
  doi = {10.1021/jacs.5b08315},
  abstract = {The union of structural and spectroscopic modeling can accelerate the discovery and improvement of phosphor materials if guided by an appropriate principle. Herein, we describe the concept of "chemical unit cosubstitution" as one such potential design scheme. We corroborate this strategy experimentally and computationally by applying it to the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu(2+) solid solution phosphor. The cosubstitution is shown to be restricted to tetrahedral sites, which enables the tuning of luminescent properties. The emission peaks shift from 513 to 538 nm with a decreasing Stokes shift, which has been simulated by a crystal-field model. The correlation between the 5d crystal-field splitting of Eu(2+) ions and the local geometry structure of the substituted sites is also revealed. Moreover, an energy decrease of the electron-phonon coupling effect is explained on the basis of the configurational coordinate model.},
  file = {/Users/shyue/Zotero/storage/5P5VTTSN/2015 - Xia et al. - Journal of the American Chemical Society(2).pdf},
  journal = {Journal of the American Chemical Society},
  number = {39},
  pmid = {26389578}
}

@article{xiaElectrochemicalPropertiesNonstoichiometric2007,
  title = {Electrochemical {{Properties}} of {{Nonstoichiometric LiNi}}[Sub 0.5]{{Mn}}[Sub 1.5]{{O}}[Sub 4-{$\delta$}] {{Thin}}-{{Film Electrodes Prepared}} by {{Pulsed Laser Deposition}}},
  author = {Xia, H. and Meng, Y. S. and Lu, L. and Ceder, G.},
  year = {2007},
  volume = {154},
  pages = {A737},
  issn = {00134651},
  doi = {10.1149/1.2741157},
  file = {/Users/shyue/Zotero/storage/SFN6AJHH/2007 - Xia et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{xiaoDensityFunctionalInvestigation2012,
  title = {Density {{Functional Investigation}} on {{Li}} 2 {{MnO}} 3},
  author = {Xiao, Ruijuan and Li, Hong and Chen, Liquan},
  year = {2012},
  month = nov,
  pages = {121101142217009},
  issn = {0897-4756},
  doi = {10.1021/cm3027219},
  abstract = {Li2MnO3 component plays a key role in Li-rich Mn-based layered materials (mLi2MnO3{$\cdot$}nLiMO2, M = Mn, Ni, Co, etc.) for achieving unusually high lithium storage capacity. However, detailed lithium storage mechanism in Li2MnO3, such as structure evolution and charge compensation are still not very clear. In this work, the redox mechanism, the delithiation process, the kinetics of lithium diffusion, and the oxygen stability of Li2MnO3 are investigated through density functional calculations. The ground-state Li/vacancy configurations of Li2-xMnO3(0 {$\leq$} x {$\leq$} 1) at five Li concentrations are determined, from which the delithiation potential is calculated as {$\sim$}4.6 V vs Li+/Li, and the charge compensation during Li removal is contributed mainly by oxygen. According to the Li/vacancy configuration in each ground state, the sequence of lithium removal is suggested from an energetic view. Both the Li+ in the lithium layer and in the transition-metal layer can be extracted. The first-principles molecular dynamics (FPMD) simulations indicate that the lithium layer is the main diffusion plane in this material, while the Li+ in the transition-metal LiMn2 layer can migrate into the lithium layer first, and then diffuse through the lithium plane or move back to the LiMn2 layer. The energy barriers of such migrations are in the range of 0.51-0.84 eV, according to the calculations with the nudged elastic band method. The release of O2 gas from Li2-xMnO3(0 {$\leq$} x {$\leq$} 1) happens spontaneously if x {$\geq$} 0.5, from the point of view of enthalpy change. Further understanding on the evolution of oxygen in Li2-xMnO3 with x {$\geq$} 0.5 is needed to find a way to stabilize the structure during electrochemical cycles.},
  file = {/Users/shyue/Zotero/storage/ZEBQDVCQ/2012 - Xiao, Li, Chen - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {density functional theory calculations,lithium ion diffusion,lithium manganese oxide,oxygen release}
}

@article{xiaoHybridAirElectrodeLi2010,
  title = {Hybrid {{Air}}-{{Electrode}} for {{Li}}/{{Air Batteries}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Xiao, Jie and Xu, Wu and Wang, Deyu and Zhang, Jian Ji-Guang},
  year = {2010},
  month = feb,
  volume = {157},
  pages = {A294},
  issn = {00134651},
  doi = {10.1149/1.3280281},
  abstract = {Theeffects of various properties of nonaqueous electrolytes on the performanceof lithium/air batteries are investigated. The performance of a lithium/airbattery is determined by the number of triphase regions formedby oxygen, electrolyte, and active carbons (with catalyst). The oxygendiffusion rate through the open channels (strongly related to thepolarity of the electrolyte) is several orders of magnitude largerthan that through the liquid electrolyte; therefore, the electrolyte polarityis the most important factor on the performance of lithium/airbatteries compared with other properties of the electrolyte, such asoxygen solubility, viscosity, and ionic conductivity. The quantity of theelectrolyte added to a cell also significantly affects the dischargeperformance of the lithium/air battery, and a clear maximum incapacity is observed as a function of the electrolyte amount.The addition of tris(pentafluorophenyl)borane as a functional additive and cosolventin electrolytes can help dissolve partial Li2O and Li2O2 formedduring the battery discharge process, which is beneficial to increasingthe discharge capacity. However, this addition also largely reduces thecontact angle and increases the electrolyte viscosity, thus decreasing thedischarge capacity of the lithium/air battery. \textcopyright 2009 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/6N7MGM5I/2010 - Xiao et al. - Journal of The Electrochemical Society(3).pdf;/Users/shyue/Zotero/storage/TU2IV327/2010 - Xiao et al. - Journal of The Electrochemical Society(4).pdf;/Users/shyue/Zotero/storage/VAQ8ZA22/2010 - Xiao et al. - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {catalysts,contact angle,diffusion,electrolytes,ionic conductivity,secondary cells,solubility,viscosity},
  number = {3}
}

@article{xiaoInvestigationRechargeabilityLi2011,
  title = {Investigation of the Rechargeability of {{Li}}\textendash{{O2}} Batteries in Non-Aqueous Electrolyte},
  author = {Xiao, Jie and Hu, Jianzhi and Wang, Deyu and Hu, Dehong and Xu, Wu and Graff, Gordon L. and Nie, Zimin and Liu, Jun and Zhang, Ji-Guang},
  year = {2011},
  month = feb,
  volume = {196},
  pages = {5674--5678},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2011.02.060},
  file = {/Users/shyue/Zotero/storage/BBZY3G3A/2011 - Xiao et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{xiaoLiCoO2NanoplatesExposed2012,
  title = {{{LiCoO2}} Nanoplates with Exposed (001) Planes and High Rate Capability for Lithium-Ion Batteries},
  author = {Xiao, Xiaoling and Liu, Xiangfeng and Wang, Li and Zhao, Hu and Hu, Zhongbo and He, Xiangming and Li, Yadong},
  year = {2012},
  month = jun,
  volume = {5},
  pages = {395--401},
  issn = {1998-0124, 1998-0000},
  doi = {10.1007/s12274-012-0220-7},
  abstract = {We report the synthesis of near-uniform LiCoO2 nanoplates by a two-step approach in which {$\beta$}-Co(OH)2 nanoplates are synthesized by co-precipitation and then transformed into LiCoO2 nanoplates by solid state reaction at 750 \textdegree C for 3 hours. Characterization by high-resolution transmission electron microscopy (HRTEM) and electron diffraction (ED) reveal that the as-prepared LiCoO2 nanoplates are covered with many cracks and have exposed (001) planes. The electrochemical performance of the LiCoO2 nanoplates was investigated by galvanostatic tests. The capacity of LiCoO2 nanoplates stabilized at 123 mA{$\cdot$}h/g at a rate of 100 mA/g and 113 mA{$\cdot$}h/g at a rate of 1000 mA/g after 100 cycles. The excellent rate capability of the LiCoO2 nanoplates results from cracks which are perpendicular to the (001) plane and favor fast Li+ transportation. In addition, compared with other methods of synthesis of LiCoO2 the time of the solid reaction state is significantly shorter even at relatively low temperatures, which means the energy consumption in preparing LiCoO2 is greatly decreased. The controllable synthesis of LiCoO2 nanoplates with exposed (001) plane paves an effective way to develop layered cathode materials with high rate capabilities for use in Li-ion batteries.},
  file = {/Users/shyue/Zotero/storage/6QXS36GN/Xiao et al. - 2012 - LiCoO2 nanoplates with exposed (001) planes and hi.pdf},
  journal = {Nano Research},
  language = {en},
  number = {6}
}

@article{xiaoOptimizationAirElectrode2010,
  title = {Optimization of {{Air Electrode}} for {{Li}}/{{Air Batteries}}},
  author = {Xiao, Jie and Wang, Donghai Deyu and Xu, Wu and Williford, Ralph E. and Liu, Jun and Zhang, Ji-Guang},
  year = {2010},
  volume = {157},
  pages = {A487},
  issn = {00134651},
  doi = {10.1149/1.3314375},
  file = {/Users/shyue/Zotero/storage/37FJMHNK/2010 - Xiao et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{xiaoSolidstateDimerMethod2014,
  title = {Solid-State Dimer Method for Calculating Solid-Solid Phase Transitions.},
  author = {Xiao, Penghao and Sheppard, Daniel and Rogal, Jutta and Henkelman, Graeme},
  year = {2014},
  volume = {140},
  pages = {174104},
  issn = {1089-7690},
  doi = {10.1063/1.4873437},
  abstract = {The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo.},
  file = {/Users/shyue/Zotero/storage/2NEMKQ5Z/2014 - Xiao et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {17},
  pmid = {24811622}
}

@article{xiBandEngineeringRational2016,
  title = {Band Engineering and Rational Design of High-Performance Thermoelectric Materials by First-Principles},
  author = {Xi, Lili and Yang, Jiong and Wu, Lihua and Yang, Jihui and Zhang, Wenqing},
  year = {2016},
  month = jun,
  volume = {2},
  pages = {114--130},
  issn = {2352-8478},
  doi = {10.1016/j.jmat.2016.05.004},
  abstract = {Understanding and manipulation of the band structure are important in designing high-performance thermoelectric (TE) materials. Our recent work has involved the utilization of band structure in various topics of TE research, i.e., the band convergence, the conductive network, dimensionality reduction by quantum effects, and high throughput material screening. In non-cubic chalcopyrite compounds, we revealed the relations between structural factors and band degeneracy, and a simple unity-{$\eta$} rule was proposed for selecting high performance diamond-like TE materials. Based on the deep understanding of the electrical and thermal transport, we identified the conductive network in filled skutterudites with the ``phonon glass-electron crystal'' (PGEC) paradigm, and extended this concept to caged-free Cu-based diamond-like compounds. By combining the band structure calculations and the Boltzmann transport theory, we conducted a high-throughput material screening in half-Heusler (HH) systems, and several promising compositions with high power factors were proposed out of a large composition collection. At last, we introduced the Rashba spin-splitting effect into thermoelectrics, and its influence on the electrical transport properties was discussed. This review demonstrated the importance of the microscopic perspectives for the optimization and design of novel TE materials.},
  file = {/Users/shyue/Zotero/storage/YT96SWW2/Xi et al. - 2016 - Band engineering and rational design of high-perfo.pdf;/Users/shyue/Zotero/storage/APAIKYXE/S2352847816300351.html},
  journal = {Journal of Materiomics},
  keywords = {Band engineering,First-principles,Thermoelectric materials,Transport properties},
  number = {2},
  series = {Special {{Issue}} on {{Advances}} in {{Thermoelectric Research}}}
}

@article{xieGraphDynamicalNetworks2019,
  title = {Graph {{Dynamical Networks}}: {{Unsupervised Learning}} of {{Atomic Scale Dynamics}} in {{Materials}}},
  shorttitle = {Graph {{Dynamical Networks}}},
  author = {Xie, Tian and {France-Lanord}, Arthur and Wang, Yanming and {Shao-Horn}, Yang and Grossman, Jeffrey C.},
  year = {2019},
  month = feb,
  abstract = {Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We demonstrate that learning the local dynamics of atoms can be significantly easier than the global dynamics of the entire material system using a toy system. We also apply the method to learn the dynamics of two different systems -- silicon atoms at liquid-solid interfaces, and lithium ions in amorphous polymer electrolytes, and show that our approach gains important dynamical information that is otherwise difficult to obtain. With the large amounts of molecular dynamics data generated everyday in nearly every aspect of materials design, this approach provides a broadly useful, automated tool to understand atomic scale dynamics in material systems.},
  archivePrefix = {arXiv},
  eprint = {1902.06836},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/9R4SHAS5/Xie et al. - 2019 - Graph Dynamical Networks Unsupervised Learning of.pdf;/Users/shyue/Zotero/storage/I7GRU2W5/1902.html},
  journal = {arXiv:1902.06836 [cond-mat, physics:physics]},
  keywords = {Computer Science - Machine Learning,Condensed Matter - Materials Science,Physics - Chemical Physics},
  primaryClass = {cond-mat, physics:physics}
}

@article{xieIncorporatingElectronicInformation2020,
  title = {Incorporating Electronic Information into {{Machine Learning}} Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations},
  author = {Xie, Xiaowei and Persson, Kristin A. and Small, David W.},
  year = {2020},
  month = mar,
  abstract = {Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable to varying electronic states, and in particular, they are not well suited for molecular systems in which the local electronic structure is sensitive to the medium to long-range electronic environment. With this issue as the focal point, we present a new Machine Learning approach called bpopNN for obtaining efficient approximations to DFT PESs. The methodology is based on approaching the true DFT energy as a function of electron populations on atoms, which may be realized in practice with constrained DFT (CDFT). The new approach creates approximations to this function with deep neural networks. These approximations thereby incorporate electronic information naturally into a ML approach, and optimizing the model energy with respect to populations allows the electronic terms to self-consistently adapt to the environment, as in DFT. We confirm the effectiveness of this approach with a variety of calculations on Li\$\_n\$H\$\_n\$ clusters.},
  archivePrefix = {arXiv},
  eprint = {2003.01893},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/877WKVUC/Xie et al. - 2020 - Incorporating electronic information into Machine .pdf},
  journal = {arXiv:2003.01893 [physics]},
  keywords = {Physics - Chemical Physics},
  language = {en},
  primaryClass = {physics}
}

@article{xieLithiumDistributionAluminumFree2011,
  title = {Lithium {{Distribution}} in {{Aluminum}}-{{Free Cubic Li}} 7 {{La}} 3 {{Zr}} 2 {{O}} 12},
  author = {Xie, Hui and Alonso, Jose A and Li, Yutao and {Fern{\'a}ndez-D{\'i}az}, Maria T. and Goodenough, John B},
  year = {2011},
  month = jul,
  pages = {110728081523020},
  issn = {0897-4756},
  doi = {10.1021/cm201671k},
  file = {/Users/shyue/Zotero/storage/DT2HBRRP/2011 - Xie et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {-ion,10 à4 s cm,à1 that,battery have stimulated interest,conductivity σ li,imitation of the flammable,in li,li 7 la 3,lithium garnet,lytes of the li-ion,neutron diffraction,organic liquid-carbonate electro-,solid electrolyte,solid electrolytes having a,zr 2 o 12}
}

@article{xieNASICONtypeLi12xZr22011,
  title = {{{NASICON}}-Type {{Li1}}+{{2xZr2}}-{{xCax}}({{PO4}})3 with High Ionic Conductivity at Room Temperature},
  author = {Xie, Hui and Li, Yutao and Goodenough, John B.},
  year = {2011},
  volume = {1},
  pages = {1728},
  issn = {2046-2069},
  doi = {10.1039/c1ra00383f},
  abstract = {Compounds with nominal formula Li1+2xZr22xCax(PO4)3 (x = 0.1\textendash 0.4) were synthesized and the substitution effects on surface morphology, density and ionic conductivity were investigated. With the introduction of Ca2+, the rhombohedral NASICON structure is retained at room temperature. The maximum Li+-ion conductivity at room temperature is 0.49 6 1024 S cm21 with an activation energy of 0.48 eV with x = 0.1. A Ca2+-rich grain boundary is formed with x . 0.1, which results in a significant decrease in density and ionic conductivity.},
  file = {/Users/shyue/Zotero/storage/DY5A5NSI/2011 - Xie, Li, Goodenough - RSC Advances.pdf},
  journal = {RSC Advances},
  number = {9}
}

@article{xingOxidationInducedDecomposition2012,
  title = {Oxidation Induced Decomposition of Ethylene Carbonate from {{DFT}} Calculations - Importance of Explicitly Treating Surrounding Solvent.},
  author = {Xing, Lidan and Borodin, Oleg},
  year = {2012},
  month = oct,
  volume = {14},
  pages = {12838--43},
  issn = {1463-9084},
  doi = {10.1039/c2cp41103b},
  abstract = {The oxidation induced reactions of the common lithium battery electrolyte solvent ethylene carbonate (EC) have been investigated for EC(2) using density functional theory and for selected reaction paths using M\o ller-Plesset perturbation theory (MP4). The importance of explicitly treating at least one solvent molecule interacting with EC during oxidation (removal of an electron) on the EC oxidation potential and decomposition reactions was shown by comparing oxidation of EC and EC(2). Accuracy of DFT results was evaluated by comparing with MP4 and G4 values for oxidation of EC. The polarized continuum model (PCM) was used to implicitly include the rest of the surrounding solvent. The oxidation potentials of EC(2) and EC(4) were found to be significantly lower than the intrinsic oxidation potential of an isolated EC and also lower than the oxidation potential of EC-BF(4)(-). The exothermic proton abstraction from the ethylene group of EC by the carbonyl group of another EC was responsible for the decreased oxidative stability of EC(2) and EC(4) compared to EC. The most exothermic path with the smallest barrier for EC(2) oxidation yielded CO(2) and an ethanol radical cation. The reaction paths with the higher barrier yielded oligo(ethylene carbonate) suggesting a pathway for the experimentally observed poly(ethylene carbonate) formation of EC-based electrolytes at cathode surfaces.},
  file = {/Users/shyue/Zotero/storage/528PXW4F/2012 - Xing, Borodin - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {37},
  pmid = {22885926}
}

@article{xingTheoreticalInsightOxidative2009,
  title = {Theoretical {{Insight}} into {{Oxidative Decomposition}} of {{Propylene Carbonate}} in the {{Lithium Ion Battery}}},
  author = {Xing, Lidan and Wang, Chaoyang and Li, Weishan and Xu, Mengqing and Meng, Xuliang and Zhao, Shaofei},
  year = {2009},
  month = apr,
  volume = {113},
  pages = {5181--5187},
  issn = {1520-6106},
  doi = {10.1021/jp810279h},
  abstract = {The detailed oxidative decomposition mechanism of propylene carbonate (PC) in the lithium ion battery is investigated using density functional theory. (DFT) at the level of B3LYP/6-311++G(d), both in the gas phase and in solvent. The calculated results indicate that PC is initially oxidized on the cathode to a radical cation intermediate, PC center dot+, and then decomposes through three pathways, generating carbon dioxide CO2 and radical cations. These radical cations prefer to be reduced on the anode or by gaining one electron from PC, forming propanal, acetone, or relevant radicals. The radicals terminate by forming final products, including trail -2-ethyl-4-methyl-1,3-dioxolane, cis-2-ethyl-4-methyl-1,3-dioxolane, and 2,5-dimethyl-1,4-dioxane. Among all the products, acetone is most easily formed. The calculations in this paper give detailed explanations of the experimental findings that have been reported in the literature and clarify the role of intermediate propylene oxide in PC decomposition. Propylene oxide is one of the important intermediates. As propylene oxide is formed, it isomerizes forming a more stabile product, acetone.},
  file = {/Users/shyue/Zotero/storage/VD9WHGTV/2009 - Xing et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  pmid = {19354305}
}

@article{xingTheoreticalInvestigationsOxidative2009,
  title = {Theoretical {{Investigations}} on {{Oxidative Stability}} of {{Solvents}} and {{Oxidative Decomposition Mechanism}} of {{Ethylene Carbonate}} for {{Lithium Ion Battery Use}}},
  author = {Xing, Lidan and Li, Weishan and Wang, Chaoyang and Gu, Fenglong and Xu, Mengqing and Tan, Chunlin and Yi, Jin},
  year = {2009},
  volume = {113},
  pages = {16596--16602},
  file = {/Users/shyue/Zotero/storage/EVGXRCAQ/2009 - Xing et al. - Journal of Physical Chemistry B(2).pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{xinLiNbCoating2019,
  title = {Li\textendash{{Nb}}\textendash{{O Coating}}/{{Substitution Enhances}} the {{Electrochemical Performance}} of the {{LiNi}} {\textsubscript{0.8}} {{Mn}} {\textsubscript{0.1}} {{Co}} {\textsubscript{0.1}} {{O}} {\textsubscript{2}} ({{NMC}} 811) {{Cathode}}},
  author = {Xin, Fengxia and Zhou, Hui and Chen, Xiaobo and Zuba, Mateusz and Chernova, Natasha and Zhou, Guangwen and Whittingham, M. Stanley},
  year = {2019},
  month = sep,
  volume = {11},
  pages = {34889--34894},
  issn = {1944-8244, 1944-8252},
  doi = {10.1021/acsami.9b09696},
  abstract = {High-nickel layered oxides, such as NMC 811, are very attractive high energy density cathode materials. However, the high nickel content creates a number of challenges, including high surface reactivity and structural instability. Through a wet chemistry method, a Li-Nb-O coated and substituted NMC 811 was obtained in a single step treatment. This Li-Nb-O treatment not only supplied a protective surface coating but also optimized the electrochemical behavior by Nb5+ incorporation into the bulk structure. As a result, the 1st capacity loss was significantly reduced (13.7 vs 25.1 mA h/g), contributing at least a 5\% increase to the energy density of the full cell. In addition, both the rate (158 vs 135 mA h/g at 2C) and capacity retention (89.6 vs 81.6\% after 60 cycles) performance were enhanced.},
  file = {/Users/shyue/Zotero/storage/E8G7ARV2/Xin et al. - 2019 - Li–Nb–O CoatingSubstitution Enhances the Electroc.pdf},
  journal = {ACS Applied Materials \& Interfaces},
  language = {en},
  number = {38}
}

@article{xiongAmorphousTiONanotube2011,
  title = {Amorphous {{TiO}} 2 {{Nanotube Anode}} for {{Rechargeable Sodium Ion Batteries}}},
  author = {Xiong, Hui and Slater, Michael D. and Balasubramanian, Mahalingam and Johnson, Christopher S. and Rajh, Tijana},
  year = {2011},
  month = sep,
  volume = {2},
  pages = {2560--2565},
  issn = {1948-7185},
  abstract = {Sodium ion batteries are an attractive alternative to lithium ion batteries that alleviate problems with lithium availability and cost. Despite several studies of cathode materials for sodium ion batteries involving layered oxide materials, there are few low-voltage metal oxide anodes capable of operating sodium ion reversibly at room temperature. We have synthesized amorphous titanium dioxide nanotube (TiO2NT) electrodes directly grown on current collectors without binders and additives to use as an anode for sodium ion batteries. We find that only amorphous large diameter nanotubes (\textbackslash textgreater80 nm I.D.) can support electrochemical cycling with sodium ions. These electrodes maximize their capacity in operando and reach reversible capacity of 150 mAh/g in 15 cycles. We also demonstrate for the first time a full cell all-oxide Na ion battery using TiO2NT anode coupled to a Na1.0Li0.2Ni0.25Mn0.75O{$\delta$} cathode at room temperature exhibiting good rate capability. Sodium ion batteries are an attractive alternative to lithium ion batteries that alleviate problems with lithium availability and cost. Despite several studies of cathode materials for sodium ion batteries involving layered oxide materials, there are few low-voltage metal oxide anodes capable of operating sodium ion reversibly at room temperature. We have synthesized amorphous titanium dioxide nanotube (TiO2NT) electrodes directly grown on current collectors without binders and additives to use as an anode for sodium ion batteries. We find that only amorphous large diameter nanotubes (\textbackslash textgreater80 nm I.D.) can support electrochemical cycling with sodium ions. These electrodes maximize their capacity in operando and reach reversible capacity of 150 mAh/g in 15 cycles. We also demonstrate for the first time a full cell all-oxide Na ion battery using TiO2NT anode coupled to a Na1.0Li0.2Ni0.25Mn0.75O{$\delta$} cathode at room temperature exhibiting good rate capability.},
  file = {/Users/shyue/Zotero/storage/ZJH25K8R/2011 - Xiong et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {20}
}

@article{xiongCompositionalTuningStructural2013,
  title = {Compositional Tuning of Structural Stability of Lithiated Cubic Titania via a Vacancy-Filling Mechanism under High Pressure},
  author = {Xiong, Hui and Yildirim, Handan and Podsiadlo, Paul and Zhang, Jun and Prakapenka, Vitali B. and Greeley, Jeffrey P. and Shevchenko, Elena V. and Zhuravlev, Kirill K. and Tkachev, Sergey and Sankaranarayanan, Subramanian K R S and Rajh, Tijana},
  year = {2013},
  volume = {110},
  pages = {1--5},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.110.078304},
  abstract = {Experimental and theoretical studies on the compositional dependence of stability and compressibility in lithiated cubic titania are presented. The crystalline-to-amorphous phase transition pressure increases monotonically with Li concentration (from {$\sim$}17.5 GPa for delithiated to no phase transition for fully lithiated cubic titania up to 60 GPa). The associated enhancement in structural stability is postulated to arise from a vacancy filling mechanism in which an applied pressure drives interstitial Li ions to vacancy sites in the oxide interior. The results are of significance for understanding mechanisms of structural response of metal oxide electrode materials at high pressures as well as emerging energy storage technologies utilizing such materials.},
  file = {/Users/shyue/Zotero/storage/TF7VE56H/2013 - Xiong et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {7}
}

@article{xiongComputationGuidedDesign2019,
  title = {Computation-{{Guided Design}} of {{LiTaSiO}} {\textsubscript{5}} , a {{New Lithium Ionic Conductor}} with {{Sphene Structure}}},
  author = {Xiong, Shan and He, Xingfeng and Han, Aijie and Liu, Zhantao and Ren, Zhensong and McElhenny, Brian and Nolan, Adelaide M. and Chen, Shuo and Mo, Yifei and Chen, Hailong},
  year = {2019},
  month = apr,
  pages = {1803821},
  issn = {1614-6832, 1614-6840},
  doi = {10.1002/aenm.201803821},
  file = {/Users/shyue/Zotero/storage/GBDYGDRR/Xiong et al. - 2019 - Computation‐Guided Design of LiTaSiO sub5sub .pdf},
  journal = {Advanced Energy Materials},
  language = {en}
}

@article{xiongSelfImprovingAnodeLithiumIon2012,
  title = {Self-{{Improving Anode}} for {{Lithium}}-{{Ion Batteries Based}} on {{Amorphous}} to {{Cubic Phase Transition}} in {{TiO}} 2 {{Nanotubes}}},
  author = {Xiong, Hui and Yildirim, Handan and Shevchenko, Elena V and Prakapenka, Vitali B and Koo, Bonil and Slater, Michael D and Balasubramanian, Mahalingam and Sankaranarayanan, Subramanian K R S and Greeley, P and Tepavcevic, Sanja and Dimitrijevic, Nada M and Podsiadlo, Paul and Johnson, Christopher S and Rajh, Tijana},
  year = {2012},
  volume = {116},
  pages = {3181--3187},
  issn = {1932-7447},
  doi = {10.1021/jp210793u},
  abstract = {We report an electrochemically driven transformation of amorphous TiO2 nanotubes for Li-ion battery anodes into a face-centered-cubic crystalline phase that self-improves as the cycling proceeds. The intercalation/deintercalation processes of Li ions in the electrochemically grown TiO2 nanotubes were studied by synchrotron X-ray diffraction and absorption spectroscopies along with advanced computational methods. These techniques confirm spontaneous development of a long-range order in amorphous TiO2 in the presence of high concentration of Li ions (\textbackslash textgreater75\%). The adopted cubic structure shows long-term reversibility, enhanced power with capacity approaching the stochiometry of Li2Ti2O4. The anode shows also superior stability over 600 cycles and exhibits high specific energy (?200 W h kgelectrode?1) delivered at a specific power of ?30 kW kgelectrode?1. The TiO2 anode in a full Li-ion cell with a LiNi0.5Mn1.5O4 cathode operates at 2.8 V and demonstrates the highest (?310 mA h/g) reversible specific capacity reported to date. Our conceptually new approach fosters the ability of amorphous nanoscale electrodes to maximize their capacity in operando, opening a new avenue for synthesis of safe and durable high-power/high-capacity batteries.\$\textbackslash backslash\$nWe report an electrochemically driven transformation of amorphous TiO2 nanotubes for Li-ion battery anodes into a face-centered-cubic crystalline phase that self-improves as the cycling proceeds. The intercalation/deintercalation processes of Li ions in the electrochemically grown TiO2 nanotubes were studied by synchrotron X-ray diffraction and absorption spectroscopies along with advanced computational methods. These techniques confirm spontaneous development of a long-range order in amorphous TiO2 in the presence of high concentration of Li ions (\textbackslash textgreater75\%). The adopted cubic structure shows long-term reversibility, enhanced power with capacity approaching the stochiometry of Li2Ti2O4. The anode shows also superior stability over 600 cycles and exhibits high specific energy (?200 W h kgelectrode?1) delivered at a specific power of ?30 kW kgelectrode?1. The TiO2 anode in a full Li-ion cell with a LiNi0.5Mn1.5O4 cathode operates at 2.8 V and demonstrates the highest (?310 mA h/g) reversible specific capacity reported to date. Our conceptually new approach fosters the ability of amorphous nanoscale electrodes to maximize their capacity in operando, opening a new avenue for synthesis of safe and durable high-power/high-capacity batteries.},
  file = {/Users/shyue/Zotero/storage/HR2W7Z7K/2012 - Xiong et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{xuAbsoluteEnergyPositions2000,
  title = {The Absolute Energy Positions of Conduction and Valence Bands of Selected Semiconducting Minerals},
  author = {Xu, Yong and Schoonen, Martin A. A.},
  year = {2000},
  volume = {85},
  pages = {543--556},
  abstract = {The absolute energy positions of conduction and valence band edges were compiled for about 50 each semiconducting metal oxide and metal sulfide minerals. The relationships between energy levels at mineral semiconductor-electrolyte interfaces and the activities of these minerals as a catalyst or photocatalyst in aqueous redox reactions are reviewed. The compilation of band edge energies is based on experimental flatband potential data and complementary empirical calculations from electronegativities of constituent elements. Whereas most metal oxide semiconductors have valence band edges 1 to 3 eV below the H2O oxidation potential (relative to absolute vacuum scale), energies for conduction band edges are close to, or lower than, the H2O reduction potential. These oxide minerals are strong photo-oxidation catalysts in aqueous solutions, but are limited in their reducing power. Non-transition metal sulfides generally have higher conduction and valence band edge energies than metal oxides; therefore, valence band holes in non-transition metal sulfides are less oxidizing, but conduction band electrons are exceedingly reducing. Most transition-metal sulfides, however, are characterized by small band gaps (\textbackslash textless1 eV) and band edges situated within or close to the H2O stability potentials. Hence, both the oxidizing power of the valence band holes and the reducing power of the conduction band electrons are lower than those of non-transition metal sulfides.},
  file = {/Users/shyue/Zotero/storage/29GPYZY3/2000 - Yong, Schoonen - American Mineralogist.pdf;/Users/shyue/Zotero/storage/4AYCAEKZ/2000 - Xu, Schoonen - American Mineralogist.pdf},
  journal = {American Mineralogist}
}

@article{xuAdaptationProjectoraugmentedwaveFormalism2011,
  title = {Adaptation of the Projector-Augmented-Wave Formalism to the Treatment of Orbital-Dependent Exchange-Correlation Functionals},
  author = {Xu, Xiao and Holzwarth, N},
  year = {2011},
  month = oct,
  volume = {84},
  pages = {1--16},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.84.155113},
  abstract = {This paper presents the formulation and numerical implementation of a self-consistent treatment of orbitaldependent exchange-correlation functionals within the projector-augmented-wave method of Bl\textasciidieresis ochl [Phys. Rev. B 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves forCin the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. A 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.},
  file = {/Users/shyue/Zotero/storage/5RTFZTGS/2011 - Xu, Holzwarth - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15}
}

@article{xuAdditivecontainingIonicLiquid2006,
  title = {Additive-Containing Ionic Liquid Electrolytes for Secondary Lithium Battery},
  author = {Xu, Jinqiang and Yang, Jun and Nuli, Yanna and Wang, Jiulin and Zhang, Zongshuang},
  year = {2006},
  volume = {160},
  pages = {621--626},
  doi = {10.1016/j.jpowsour.2006.01.054},
  file = {/Users/shyue/Zotero/storage/Z42VA3CP/2006 - Xu et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {additives,cycling ef ciency,lithium anode,room temperature ionic liquids},
  number = {October 2005}
}

@article{xuComparativeStudiesElectronic2004,
  title = {Comparative Studies of the Electronic Structure of {{LiFePO}}[Sub 4], {{FePO}}[Sub 4], {{Li}}[Sub 3]{{PO}}[Sub 4], {{LiMnPO}}[Sub 4], {{LiCoPO}}[Sub 4], and {{LiNiPO}}[Sub 4]},
  author = {Xu, Yong-Nian},
  year = {2004},
  volume = {95},
  pages = {6583},
  issn = {00218979},
  doi = {10.1063/1.1667422},
  file = {/Users/shyue/Zotero/storage/7MZ7QKHV/2004 - Xu - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {11}
}

@article{xuCrownEthersNonaqueous2010,
  title = {Crown {{Ethers}} in {{Nonaqueous Electrolytes}} for {{Lithium}}/{{Air Batteries}}},
  author = {Xu, Wu and Xiao, Jie and Wang, Deyu and Zhang, Jian Ji-Guang},
  year = {2010},
  volume = {13},
  pages = {A48},
  issn = {10990062},
  doi = {10.1149/1.3305330},
  file = {/Users/shyue/Zotero/storage/CQIX6FQ9/2010 - Xu et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {4}
}

@article{xuCrystalGrowthSpectral2009,
  title = {Crystal Growth, Spectral and Laser Properties of {{Nd}}:{{LuAG}} Single Crystal},
  author = {Xu, X. D. and Wang, X. D. and Meng, J. Q. and Cheng, Y. and Li, D. Z. and Cheng, S. S. and Wu, F. and Zhao, Z. W. and Xu, J.},
  year = {2009},
  month = sep,
  volume = {6},
  pages = {678--681},
  issn = {16122011},
  doi = {10.1002/lapl.200910053},
  abstract = {Nd:LuAG (Nd:Lu(3)Al(5)O(12)) crystal was grown by the Czochralski-method. X-ray powder diffraction experiments show that the Nd:LuAG crystal crystallizes in the cubic with space group Ia3d and has the cell parameter: a = 1.907 nm, V = 1.6882 nm(3). The absorption and fluorescence spectra of Nd:LuAG crystal at room temperature were investigated. With a fiber-coupled diode laser as pump source, the continuous-wave (CW) laser action of Nd:LuAG crystal was demonstrated. The maximum output power at 1064 nm was obtained to be 3.8 W under the incident pump power of 17.3 W, with the optical conversion efficiency 22.0\% and the slope efficiency 25.7\%.},
  journal = {Laser Physics Letters},
  number = {9}
}

@article{xuElectrolytesInterphasesLiIon2014,
  title = {Electrolytes and {{Interphases}} in {{Li}}-{{Ion Batteries}} and {{Beyond}}},
  author = {Xu, Kang},
  year = {2014},
  month = dec,
  volume = {114},
  pages = {11503--11618},
  issn = {0009-2665},
  doi = {10.1021/cr500003w},
  file = {/Users/shyue/Zotero/storage/AF5VXP28/2014 - Xu - Chemical Reviews(3).pdf},
  journal = {Chemical Reviews},
  number = {23}
}

@article{xuePolyEthyleneOxide2015,
  title = {Poly(Ethylene Oxide)-Based Electrolytes for Lithium-Ion Batteries},
  author = {Xue, Zhigang and He, Dan and Xie, Xiaolin},
  year = {2015},
  volume = {3},
  pages = {19218--19253},
  issn = {2050-7488},
  doi = {10.1039/C5TA03471J},
  journal = {J. Mater. Chem. A},
  number = {38}
}

@article{xuFactorsAffectingLi2010,
  title = {Factors Affecting {{Li}} Mobility in Spinel {{LiMn2O4}}-{{A}} First-Principles Study by {{GGA}} and {{GGA}}+{{U}} Methods},
  author = {Xu, Bo and Meng, Shirley},
  year = {2010},
  volume = {195},
  pages = {4971--4976},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.02.060},
  abstract = {The structural changes and voltages of LiMn2O4spinel as a function of lithium content were investigated with density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U). The GGA+U approximation can distinguish the charge separation between Mn3+and Mn4+, which GGA fails to capture. Therefore with this method the effects of local environments on Li diffusion activation energy barriers in the Li-rich phase could be systematically investigated. Our results showed that the different valences states of Mn ions and their arrangement surrounding the lithium ions have a profound effect on the activation barrier of lithium diffusion in the spinel structure. \textcopyright{} 2010 Elsevier B.V.},
  journal = {Journal of Power Sources},
  number = {15}
}

@article{xuHighperformanceAllsolidstateBatteries2019,
  title = {High-Performance All-Solid-State Batteries Enabled by Salt Bonding to Perovskite in Poly(Ethylene Oxide)},
  author = {Xu, Henghui and Chien, Po-Hsiu and Shi, Jianjian and Li, Yutao and Wu, Nan and Liu, Yuanyue and Hu, Yan-Yan and Goodenough, John B.},
  year = {2019},
  month = sep,
  volume = {116},
  pages = {18815--18821},
  issn = {0027-8424, 1091-6490},
  doi = {10.1073/pnas.1907507116},
  abstract = {Flexible and low-cost poly(ethylene oxide) (PEO)-based electrolytes are promising for all-solid-state Li-metal batteries because of their compatibility with a metallic lithium anode. However, the low room-temperature Li-ion conductivity of PEO solid electrolytes and severe lithium-dendrite growth limit their application in high-energy Li-metal batteries. Here we prepared a PEO/perovskite Li               3/8               Sr               7/16               Ta               3/4               Zr               1/4               O               3               composite electrolyte with a Li-ion conductivity of 5.4 \texttimes{} 10               -5               and 3.5 \texttimes{} 10               -4               S cm               -1               at 25 and 45 \textdegree C, respectively; the strong interaction between the F               -               of TFSI               -               (bis-trifluoromethanesulfonimide) and the surface Ta               5+               of the perovskite improves the Li-ion transport at the PEO/perovskite interface. A symmetric Li/composite electrolyte/Li cell shows an excellent cyclability at a high current density up to 0.6 mA cm               -2               . A solid electrolyte interphase layer formed in situ between the metallic lithium anode and the composite electrolyte suppresses lithium-dendrite formation and growth. All-solid-state Li|LiFePO               4               and high-voltage Li|LiNi               0.8               Mn               0.1               Co               0.1               O               2               batteries with the composite electrolyte have an impressive performance with high Coulombic efficiencies, small overpotentials, and good cycling stability.},
  file = {/Users/shyue/Zotero/storage/PGYE6LBV/Xu et al. - 2019 - High-performance all-solid-state batteries enabled.pdf},
  journal = {Proceedings of the National Academy of Sciences},
  language = {en},
  number = {38}
}

@article{xuIdentifyingCriticalRole2014,
  title = {Identifying the {{Critical Role}} of {{Li Substitution}} in {{P2}}\textendash{{Na}} x [{{Li}} y {{Ni}} z {{Mn}} 1\textendash{} y \textendash{} z ]{{O}} 2 (0 \textbackslash textless x , y , z \textbackslash textless 1) {{Intercalation Cathode Materials}} for {{High}}-{{Energy Na}}-{{Ion Batteries}}},
  author = {Xu, Jing and Lee, Dae Hoe and Cl{\'e}ment, Rapha{\"e}le J. and Yu, Xiqian and Leskes, Michal and Pell, Andrew J and Pintacuda, Guido and Yang, Xiao-qing and Grey, Clare P and Meng, Ying Shirley},
  year = {2014},
  month = jan,
  volume = {26},
  pages = {1260--1269},
  issn = {0897-4756},
  doi = {10.1021/cm403855t},
  file = {/Users/shyue/Zotero/storage/IX8NFI3C/2014 - Xu et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {2}
}

@article{xuInvestigationChargingProcess2011,
  title = {Investigation on the Charging Process of {{Li2O2}}-Based Air Electrodes in {{Li}}\textendash{{O2}} Batteries with Organic Carbonate Electrolytes},
  author = {Xu, Wu and Viswanathan, Vilayanur V. and Wang, Deyu and a. Towne, Silas and Xiao, Jie and Nie, Zimin and Hu, Dehong and Zhang, Ji-Guang},
  year = {2011},
  month = apr,
  volume = {196},
  pages = {3894--3899},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.12.065},
  file = {/Users/shyue/Zotero/storage/777RXWUY/2011 - Xu et al. - Journal of Power Sources(2).pdf},
  journal = {Journal of Power Sources},
  number = {8}
}

@article{xuLithiumIonConductingGlass2007,
  title = {Lithium {{Ion}}-{{Conducting Glass}}?{{Ceramics}} of {{Li}} 1.5 {{Al}} 0.5 {{Ge}} 1.5 ({{PO}} 4 ) 3 ?{{xLi}} 2 {{O}} (X=0.0?0.20) with {{Good Electrical}} and {{Electrochemical Properties}}},
  author = {Xu, Xiaoxiong and Wen, Zhaoyin and Wu, Xiangwei and Yang, Xuelin and Gu, Zhonghua},
  year = {2007},
  month = sep,
  volume = {90},
  pages = {2802--2806},
  issn = {0002-7820},
  doi = {10.1111/j.1551-2916.2007.01827.x},
  file = {/Users/shyue/Zotero/storage/5I28BJNH/2007 - Xu et al. - Journal of the American Ceramic Society.pdf},
  journal = {Journal of the American Ceramic Society},
  number = {9}
}

@article{xuLithiumMetalAnodes2014,
  title = {Lithium Metal Anodes for Rechargeable Batteries},
  author = {Xu, Wu and Wang, Jiulin and Ding, Fei and Chen, Xilin and Nasybulin, Eduard and Zhang, Yaohui and Zhang, Ji-Guang},
  year = {2014},
  volume = {7},
  pages = {513--537},
  issn = {1754-5692},
  doi = {10.1039/C3EE40795K},
  file = {/Users/shyue/Zotero/storage/S7MNNRSV/2014 - Xu et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {2}
}

@article{xuMechanismsLiTransport2012,
  title = {Mechanisms of {{Li}}\^\{+\} Transport in Garnet-Type Cubic {{Li}}\_\{3+x\}{{La}}\_\{3\}{{M}}\_\{2\}{{O}}\_\{12\} ({{M}} = {{Te}}, {{Nb}}, {{Zr}})},
  author = {Xu, Ming and Park, Min Sik and Lee, Jae Myung and Kim, Tae Young and Park, Young Sin and Ma, Evan},
  year = {2012},
  month = feb,
  volume = {85},
  pages = {052301},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.85.052301},
  file = {/Users/shyue/Zotero/storage/2THSNG4D/2012 - Xu et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {5}
}

@article{xuNonaqueousLiquidElectrolytes2004,
  title = {Nonaqueous {{Liquid Electrolytes}} for {{Lithium}}-{{Based Rechargeable Batteries}}},
  author = {Xu, Kang},
  year = {2004},
  month = oct,
  volume = {104},
  pages = {4303--4418},
  file = {/Users/shyue/Zotero/storage/T7LFJ2CZ/2004 - Xu - Chemical Reviews.pdf},
  journal = {Chemical Reviews},
  number = {10}
}

@article{xuO2ReductionLithium2010,
  title = {O2 Reduction by Lithium on {{Au}}(111) and {{Pt}}(111).},
  author = {Xu, Ye and a Shelton, William},
  year = {2010},
  month = jul,
  volume = {133},
  pages = {024703},
  issn = {1089-7690},
  doi = {10.1063/1.3447381},
  abstract = {Lithium-oxygen has one of the highest specific energies among known electrochemical couples and holds the promise of substantially boosting the specific energy of portable batteries. Mechanistic information of the oxygen reduction reaction by Li (Li-ORR) is scarce, and the factors limiting the discharge and charge efficiencies of the Li-oxygen cathode are not understood. To shed light on the fundamental surface chemistry of Li-ORR, we have performed periodic density functional theory calculations in conjunction with thermodynamic modeling for two metal surfaces, Au(111) and Pt(111). On clean Au(111) initial O(2) reduction via superoxide (LiO(2)) formation has a low reversible potential of 1.51 V. On clean Pt(111), the dissociative adsorption of O(2) is facile and the reduction of atomic O has a reversible potential of 1.97 V, whereas the associative channel involving LiO(2) is limited by product stability versus O to 2.04 V. On both surfaces O(2) lithiation significantly weakens the O-O bond, so the product selectivity of the Li-ORR is monoxide (Li(x)O), not peroxide (Li(x)O(2)). Furthermore, on both surfaces Li(x)O species are energetically driven to form (Li(x)O)(n) aggregates, and the interface between (Li(x)O)(n) and the metal surfaces are active sites for forming and dissociating LiO(2). Given that bulk Li(2)O((s)) is found to be globally the most stable phase up to 2.59 V, the presence of available metal sites may allow the cathode to access the bulk Li(2)O phase across a wide range of potentials. During cycling, the discharge process (oxygen reduction) is expected to begin with the reduction of chemisorbed atomic O instead of gas-phase O(2). On Au(111) this occurs at 2.42 V, whereas the greater stability of O on Pt(111) limits the reversible potential to 1.97 V. Therefore, the intrinsic reactivity of Pt(111) renders it less effective for Li-ORR than Au(111).},
  file = {/Users/shyue/Zotero/storage/55SLFRF6/2010 - Xu, Shelton - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {2},
  pmid = {20632766}
}

@article{xuOnedimensionalStringlikeCooperative2012,
  title = {One-Dimensional Stringlike Cooperative Migration of Lithium Ions in an Ultrafast Ionic Conductor},
  author = {Xu, M. and Ding, J. and Ma, E.},
  year = {2012},
  volume = {101},
  pages = {031901},
  issn = {00036951},
  doi = {10.1063/1.4737397},
  abstract = {In the recently developed ultrafast Li-ion conductor, Li10GeP2S12, our ab initio and molecular dynamics simulations have revealed a unique Li ion transport mechanism. The Li ions are discovered to migrate in a highly correlated fashion, stemming from the large Coulombic interaction between the mobile ions. The stringlike cooperative ionic motion is found to entail a rather low energy barrier, contributing to the unusually high ionic conductivity of this solid-state electrolyte. Such a collective migration mechanism may also be operative in other Li-ion battery electrolytes with high concentrations of mobile Li ions.},
  file = {/Users/shyue/Zotero/storage/94QGBQ5Z/2012 - Xu, Ding, Ma - Applied Physics Letters(4).pdf;/Users/shyue/Zotero/storage/M4XRR2S7/2012 - Xu, Ding, Ma - Applied Physics Letters(3).pdf;/Users/shyue/Zotero/storage/YHELI26R/2012 - Xu, Ding, Ma - Applied Physics Letters(5).pdf},
  journal = {Applied Physics Letters},
  number = {3}
}

@article{xuOxygenReductionLithium2011,
  title = {Oxygen {{Reduction}} by {{Lithium}} on {{Model Carbon}} and {{Oxidized Carbon Structures}}},
  author = {Xu, Ye and a. Shelton, William},
  year = {2011},
  volume = {158},
  pages = {A1177},
  issn = {00134651},
  doi = {10.1149/1.3625620},
  file = {/Users/shyue/Zotero/storage/DV74S458/2011 - Xu, Shelton - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{xuQuaternaryOniumSalts2001,
  title = {Quaternary {{Onium Salts}} as {{Nonaqueous Electrolytes}} for {{Electrochemical Capacitors}}},
  author = {Xu, Kang and Ding, Michael S. and Jow, T. Richard},
  year = {2001},
  volume = {148},
  pages = {A267},
  issn = {00134651},
  doi = {10.1149/1.1350665},
  abstract = {Because of recent discovery that the effect of onium cation symmetricity on its properties could be manipulated to benefit the application of an electrochemical double-layer capacitor, a series of new unsymmetrical onium salts was synthesized and evaluated as electrolyte solutes in nonaqueous solvents. A relationship was established between the cation/anion structure and melting point as well as solubility of these salts. In order to obtain a detailed view about the effect of onium cation structure on its stability in capacitor application, we investigated the electrochemical stability window of the nonaqueous electrolytes based on these salts, using both a conventional stability window determination and a new approach especially defined for capacitor-like applications.},
  file = {/Users/shyue/Zotero/storage/EHEGGTDJ/2001 - Xu, Ding, Jow - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {3}
}

@article{xuReactionMechanismsLimited2011,
  title = {Reaction Mechanisms for the Limited Reversibility of {{Li}}\textendash{{O2}} Chemistry in Organic Carbonate Electrolytes},
  author = {Xu, Wu and Xu, Kang and Viswanathan, Vilayanur V. and a. Towne, Silas and Hardy, John S. and Xiao, Jie and Nie, Zimin and Hu, Dehong and Wang, Deyu and Zhang, Ji-Guang},
  year = {2011},
  month = nov,
  volume = {196},
  pages = {9631--9639},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2011.06.099},
  file = {/Users/shyue/Zotero/storage/33VKZCXU/2011 - Xu et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {22}
}

@article{xuRecentProgressCathode2012,
  title = {Recent Progress in Cathode Materials Research for Advanced Lithium Ion Batteries},
  author = {Xu, Bo and Qian, Danna and Wang, Ziying and Meng, Ying Shirley},
  year = {2012},
  pages = {1--15},
  doi = {10.1016/j.mser.2012.05.003},
  abstract = {Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li0.6Mn2O4(100) surfaces. EC is a key component of the electrolyte used in lithium ion batteries. We predict a slightly exothermic EC bond-breaking event on this oxide facet, which facilitates subsequent EC oxidation and proton transfer to the oxide surface. Both the proton and the partially decomposed EC fragment weaken the Mn-O ionic bonding network. Implications for an interfacial film made of decomposed electrolyte on cathode surfaces, and LixMn2O4 dissolution during power cycling, are discussed.},
  file = {/Users/shyue/Zotero/storage/9UR7Q4SE/2012 - Xu et al. - Materials Science and Engineering R.pdf},
  journal = {Materials Science and Engineering R}
}

@article{xuRelationshipsSurfaceElectronic2015,
  title = {Relationships between the Surface Electronic and Chemical Properties of Doped 4d and 5d Late Transition Metal Dioxides},
  author = {Xu, Zhongnan and Kitchin, John R.},
  year = {2015},
  volume = {142},
  pages = {104703},
  issn = {0021-9606},
  doi = {10.1063/1.4914093},
  file = {/Users/shyue/Zotero/storage/2UH9VMGA/2015 - Xu, Kitchin - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {10}
}

@article{xuSolventfreeElectrolytesAqueous2003,
  title = {Solvent-Free Electrolytes with Aqueous Solution-like Conductivities.},
  author = {Xu, Wu and Angell, C Austen},
  year = {2003},
  month = oct,
  volume = {302},
  pages = {422--5},
  issn = {1095-9203},
  doi = {10.1126/science.1090287},
  abstract = {Aqueous solutions are generally assumed to be superior electrolytic conductors because of the unique dielectric and fluid properties of water. We show that their conductivities can be matched by liquid electrolytes that contain no solvent. These are proton transfer salts that are liquid at ambient temperature. The high conductivities are due to the high fluidity and ionicity rather than some sort of Grotthus mechanism, although in certain cases a mobile proton population may make a non-negligible contribution. The highest conductivities have been obtained when both cations and anions contain protons. At 25 degrees C, values of \textbackslash textgreater150 millisiemens per centimeter (mS x cm(-1)) appear possible; at 100 degrees C, 470 mS x cm(-1) has been measured. Because of the combination of high ionicity and proton exchange kinetics with low vapor pressure, the systems we describe also make excellent fuel cell electrolytes.},
  file = {/Users/shyue/Zotero/storage/X4CFVA56/2003 - Xu, Angell - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {5644},
  pmid = {14564002}
}

@article{xuSynthesisEffectForming2006,
  title = {Synthesis and Effect of Forming {{Fe2P}} Phase on the Physics and Electrochemical Properties of {{LiFePO4}}/{{C}} Materials},
  author = {Xu, Y and Lu, Y and Yan, L and Yang, Z and Yang, R},
  year = {2006},
  month = sep,
  volume = {160},
  pages = {570--576},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2006.01.042},
  file = {/Users/shyue/Zotero/storage/A5XCELPD/2006 - Xu et al. - Journal of Power Sources(2).pdf},
  journal = {Journal of Power Sources},
  keywords = {c,carbon coating,cathode,fe 2 p,lifepo 4,reformative solid-coordination},
  number = {1}
}

@article{yabuuchiElectrochemicalBehaviorStructural2012,
  title = {Electrochemical Behavior and Structural Change of Spinel-Type {{Li}}[{{LixMn2}}-x]{{O4}} (X=0 and 0.2) in Sodium Cells},
  author = {Yabuuchi, Naoaki and Yano, Masaya and Kuze, Satoru and Komaba, Shinichi},
  year = {2012},
  month = nov,
  volume = {82},
  pages = {296--301},
  issn = {00134686},
  doi = {10.1016/j.electacta.2012.06.123},
  abstract = {Electrochemical behavior of spinel-type Li[LixMn2-x]O4 samples is examined in sodium containing nonaqueous electrolyte solution. Li ions in stoichiometric LiMn2O4 sample are electrochemically extracted in sodium containing electrolyte solution, forming LixMn2O4 (x = 0.1) by first oxidation process. Sodium ions are inserted into the lithium extracted spinel phase, which results in the phase transition. From structural analysis by X-ray diffraction and phase transition behavior in the sodium cells, it is found that an original spinel phase in part converts into a layered phase, NayMnO2. Thus prepared NayMnO2 can deliver approximately 190\textendash 200 mAh g-1 of reversible capacity with relatively good capacity retention as positive electrode materials for rechargeable sodium batteries. Nonstoichiometric Li-rich manganese spinel, Li[Li0.2Mn1.8]O4, also accommodates the sodium ions, similarly to the stoichiometric phase. However, phase transition to the layered phase is not observed. Instead, the sodium insertion into Li[Li0.2Mn1.8]O4 induces strain in the crystal lattice.},
  journal = {Electrochimica Acta}
}

@article{yabuuchiP2typeNaxFe12012,
  title = {P2-Type {{Nax}}[{{Fe1}}/{{2Mn1}}/2]{{O2}} Made from Earth-Abundant Elements for Rechargeable {{Na}} Batteries},
  author = {Yabuuchi, Naoaki and Kajiyama, Masataka and Iwatate, Junichi and Nishikawa, Heisuke and Hitomi, Shuji and Okuyama, Ryoichi and Usui, Ryo and Yamada, Yasuhiro and Komaba, Shinichi},
  year = {2012},
  month = apr,
  volume = {11},
  pages = {1--6},
  issn = {1476-1122},
  doi = {10.1038/nmat3309},
  abstract = {Rechargeable lithium batteries have risen to prominence as key devices for green and sustainable energy development. Electric vehicles, which are not equipped with an internal combustion engine, have been launched in the market. Manganese- and iron-based positive-electrode materials1,2, such as LiMn2O4 and LiFePO4, are used in large-scale batteries for electric vehicles. Manganese and iron are abundant elements in the Earth's crust, but lithium is not. In contrast to lithium, sodium is an attractive charge carrier on the basis of elemental abundance. Recently, some layered materials3\textendash 6, where sodium can be electrochemically and reversibly extracted/inserted, have been reported. However, their reversible capacity is typically limited to 100mAhg1. Herein, we report a new electrode material, P2-Na2=3TFe1=2Mn1=2UO2, that delivers 190mAhg1 of reversible capacity in the sodium cells with the electrochemically active Fe3C=Fe4C redox. These results will contribute to the development of rechargeable batteries from the earth-abundant elements operable at room temperature.},
  file = {/Users/shyue/Zotero/storage/9Q5ZZLX6/2012 - Yabuuchi et al. - Nature materials.pdf;/Users/shyue/Zotero/storage/T9FGWQ4N/2012 - Yabuuchi et al. - Nature Materials(3).pdf},
  journal = {Nature Materials},
  number = {6}
}

@article{yabuuchiSynthesisElectrodePerformance2013,
  title = {Synthesis and {{Electrode Performance}} of {{O3}}-{{Type NaFeO2}}-{{NaNi1}}/{{2Mn1}}/{{2O2 Solid Solution}} for {{Rechargeable Sodium Batteries}}},
  author = {Yabuuchi, N. and Yano, M. and Yoshida, H. and Kuze, S. and Komaba, S.},
  year = {2013},
  month = mar,
  volume = {160},
  pages = {A3131--A3137},
  issn = {0013-4651},
  doi = {10.1149/2.018305jes},
  file = {/Users/shyue/Zotero/storage/QB5RNXGB/2013 - Yabuuchi et al. - Journal of the Electrochemical Society(2).pdf},
  journal = {Journal of the Electrochemical Society},
  number = {5}
}

@article{yadegariRechargeabilityReactionKinetics2014,
  title = {On {{Rechargeability}} and {{Reaction Kinetics}} of {{Sodium}}-{{Air Batteries}}},
  author = {Yadegari, Hossein and Li, Yongliang and Norouzi Banis, Mohammad and Li, Xifei and Wang, Biqiong and Sun, Qian and Li, Ruying and Sham, Tsun-Kong and Cui, Xiaoyu and Sun, Xueliang},
  year = {2014},
  month = aug,
  issn = {1754-5692},
  doi = {10.1039/C4EE01654H},
  journal = {Energy \& Environmental Science}
}

@article{yakovkinDFTMonteCarlo2017,
  title = {{{DFT}} and {{Monte Carlo}} Study of the {{W}}(001) Surface Reconstruction},
  author = {Yakovkin, Ivan N. and Yakovkin, Ivan I. and Petrova, Nataliia V.},
  year = {2017},
  month = jul,
  volume = {90},
  pages = {125},
  issn = {1434-6028},
  doi = {10.1140/epjb/e2017-80107-7},
  file = {/Users/shyue/Zotero/storage/7CPVNHL3/2017 - Yakovkin, Yakovkin, Petrova - The European Physical Journal B.pdf},
  journal = {The European Physical Journal B},
  keywords = {Solid State and Materials},
  number = {7}
}

@article{yamadaCrystalChemistryOlivineType2001,
  title = {Crystal {{Chemistry}} of the {{Olivine}}-{{Type Li}}({{Mn}}[Sub y]{{Fe}}[Sub 1-y]){{PO}}[Sub 4] and ({{Mn}}[Sub y]{{Fe}}[Sub 1-y]){{PO}}[Sub 4] as {{Possible}} 4 {{V Cathode Materials}} for {{Lithium Batteries}}},
  author = {Yamada, Atsuo and Chung, Sai-Cheong},
  year = {2001},
  volume = {148},
  pages = {A960},
  issn = {00134651},
  doi = {10.1149/1.1385377},
  file = {/Users/shyue/Zotero/storage/MX2PZHN2/2001 - Yamada, Chung - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{yamadaLithiumIronBorates2010,
  title = {Lithium {{Iron Borates}} as {{High}}-{{Capacity Battery Electrodes}}},
  author = {Yamada, Atsuo and Iwane, Nobuyuki and Harada, Yu and Nishimura, Shin-ichi and Koyama, Yukinori and Tanaka, Isao},
  year = {2010},
  month = jun,
  volume = {8501},
  pages = {n/a--n/a},
  issn = {09359648},
  doi = {10.1002/adma.201001039},
  file = {/Users/shyue/Zotero/storage/WP6WBHYW/2010 - Yamada et al. - Advanced Materials.pdf},
  journal = {Advanced Materials}
}

@article{yamadaLocalStructureIonic2012,
  title = {Local {{Structure}} and {{Ionic Conduction}} at {{Interfaces}} of {{Electrode}} and {{Solid Electrolytes}}},
  author = {Yamada, Hirotsohi and Oga, Yusuke and Saruwatari, Isamu and Moriguchi, Isamu},
  year = {2012},
  volume = {159},
  pages = {A380},
  issn = {00134651},
  doi = {10.1149/2.035204jes},
  file = {/Users/shyue/Zotero/storage/MW36S3DN/2012 - Yamada et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{yamadaOlivinetypeCathodesAchievements2003,
  title = {Olivine-Type Cathodes {{Achievements}} and Problems},
  author = {Yamada, Atsuo and Hosoya, Mamoru and Chung, Sai-Cheong and Kudo, Yoshihiro and Hinokuma, Koichiro and Liu, Kuang-Yu and Nishi, Yoshio},
  year = {2003},
  volume = {119-121},
  pages = {232--238},
  issn = {03787753},
  doi = {10.1016/S0378-7753(03)00239-8},
  file = {/Users/shyue/Zotero/storage/N64QGS77/2003 - Yamada et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {battery,cathode,iron,lithium,olivine,phosphate}
}

@article{yamadaOptimizedLiFePO4Lithium2001,
  title = {Optimized {{LiFePO4}} for {{Lithium Battery Cathodes}}},
  author = {Yamada, A and Chung, SC and Hinokuma, K},
  year = {2001},
  volume = {148},
  pages = {A224--229},
  file = {/Users/shyue/Zotero/storage/VYHY3W93/2001 - Yamada, Chung, Hinokuma - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {3}
}

@article{yamadaPhaseDiagramLi2001,
  title = {Phase {{Diagram}} of {{Li}}[Sub x]({{Mn}}[Sub y]{{Fe}}[Sub 1-y]){{PO}}[Sub 4] (0{$\leq$}x, Y{$\leq$}1)},
  author = {Yamada, Atsuo and Kudo, Yoshihiro and Liu, Kuang-Yu},
  year = {2001},
  volume = {148},
  pages = {A1153},
  issn = {00134651},
  doi = {10.1149/1.1401083},
  file = {/Users/shyue/Zotero/storage/JSVJS9KL/2001 - Yamada, Kudo, Liu - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{yamadaReactionMechanismOlivineType2001,
  title = {Reaction {{Mechanism}} of the {{Olivine}}-{{Type Li}}[Sub x]({{Mn}}[Sub 0.6]{{Fe}}[Sub 0.4]){{PO}}[Sub 4] (0 \textbackslash textless= x \textbackslash textless= 1)},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Yamada, Atsuo and Kudo, Yoshihiro and Liu, Kuang-Yu},
  year = {2001},
  month = jul,
  volume = {148},
  pages = {A747--A754},
  abstract = {Thecharge-discharge reaction mechanism of the olivine-type Lix(Mn0.6Fe0.4)PO4 (0x1.0), a possible4 V class cathode material for lithium batteries, was investigatedusing equilibrium voltage measurements, X-ray diffraction, M\"ossbauer spectroscopy, and X-rayabsorption spectroscopy. The flat two-phase region with an open-circuit voltage(OCV) of ca. 4.1 V (region I: 0x0.6, Mn3+/Mn2 + ) andthe S-curved single-phase region with OCV3.5 V (region II: 0.6x1.0, Fe3 + /Fe2 + )were clearly identified together with the corresponding change in theunit cell dimensions of the orthorhombic lattice. These features showsignificant differences from the reaction mechanism of LixFePO4 (0x1), inwhich the whole Fe3 + /Fe2 + reaction proceeds in a two-phase manner(LiFePO4-FePO4) with a flat voltage profile at 3.4 V. \textcopyright 2001The Electrochemical Society. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/YQE4GTXK/2001 - Yamada, Kudo, Liu - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {crystal structure,electrochemical electrodes,iron compounds,lithium compounds,manganese compounds,Mossbauer effect,X-ray absorption spectra,X-ray diffraction},
  number = {7}
}

@article{yamadaRoomtemperatureMiscibilityGap2006,
  title = {Room-Temperature Miscibility Gap in {{LixFePO4}}.},
  author = {Yamada, Atsuo and Koizumi, Hiroshi and Nishimura, Shin-Ichi and Sonoyama, Noriyuki and Kanno, Ryoji and Yonemura, Masao and Nakamura, Tatsuya and Kobayashi, Yo},
  year = {2006},
  month = may,
  volume = {5},
  pages = {357--60},
  issn = {1476-1122},
  doi = {10.1038/nmat1634},
  abstract = {The rechargeable lithium-ion cell is an advanced energy-storage system. However, high cost, safety hazards, and chemical instability prohibit its use in large-scale applications. An alternative cathode material, LiFePO(4), solves these problems, but has a kinetic problem involving strong electron/hole localization. One reason for this is believed to be the limited carrier density in the fixed monovalent Fe(3+)PO(4)/LiFe(2+)PO(4) two-phase electrode reaction in LixFePO4. Here, we provide experimental evidence that LixFePO4, at room temperature, can be described as a mixture of the Fe(3+)/Fe(2+) mixed-valent intermediate LialphaFePO4 and Li1-betaFePO4 phases. Using powder neutron diffraction, the site occupancy numbers for lithium in each phase were refined to be alpha=0.05 and 1-beta=0.89. The corresponding solid solution ranges outside the miscibility gap (0\textbackslash textlessx\textbackslash textlessalpha,1-beta\textbackslash textlessx\textbackslash textless1) were detected by the anomaly in the configurational entropy, and also by the deviation of the open-circuit voltage from the constant equilibrium potential. These findings encourage further improvement of this important class of compounds at ambient temperatures.},
  file = {/Users/shyue/Zotero/storage/TVDVB67Z/2006 - Yamada et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {5},
  pmid = {16617345}
}

@article{yamamotoDynamicVisualizationElectric2010,
  title = {Dynamic Visualization of the Electric Potential in an All-Solid-State Rechargeable Lithium Battery.},
  author = {Yamamoto, Kazuo and Iriyama, Yasutoshi and Asaka, Toru and Hirayama, Tsukasa and Fujita, Hideki and Fisher, Craig a J and Nonaka, Katsumasa and Sugita, Yuji and Ogumi, Zempachi},
  year = {2010},
  month = jun,
  volume = {49},
  pages = {4414--7},
  issn = {1521-3773},
  doi = {10.1002/anie.200907319},
  file = {/Users/shyue/Zotero/storage/KURSS5A7/2010 - Yamamoto et al. - Angewandte Chemie (International ed. in English).pdf},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {26},
  pmid = {20468017}
}

@article{yamaneCrystalStructureSuperionic2007,
  title = {Crystal Structure of a Superionic Conductor, {{Li7P3S11}}},
  author = {Yamane, H and Shibata, M and Shimane, Y and Junke, T and Seino, Y and Adams, S and Minami, K and Hayashi, a and Tatsumisago, M},
  year = {2007},
  month = jun,
  volume = {178},
  pages = {1163--1167},
  issn = {01672738},
  doi = {10.1016/j.ssi.2007.05.020},
  file = {/Users/shyue/Zotero/storage/ZF9BPUF4/2007 - Yamane et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {crystal structure,glass ceramics,lithium ion conductor,lithium phosphorous sulfide},
  number = {15-18}
}

@article{yanAtomicResolutionVisualizationDistinctive2015,
  title = {Atomic-{{Resolution Visualization}} of {{Distinctive Chemical Mixing Behavior}} of {{Ni}}, {{Co}}, and {{Mn}} with {{Li}} in {{Layered Lithium Transition}}-{{Metal Oxide Cathode Materials}}},
  author = {Yan, Pengfei and Zheng, Jianming and Lv, Dongping and Wei, Yi and Zheng, Jiaxin and Wang, Zhiguo and Kuppan, Saravanan and Yu, Jianguo and Luo, Langli and Edwards, Danny and Olszta, Matthew and Amine, Khalil and Liu, Jun and Xiao, Jie and Pan, Feng and Chen, Guoying and Zhang, Ji-Guang and Wang, Chong-Min},
  year = {2015},
  month = aug,
  volume = {27},
  pages = {5393--5401},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02016},
  file = {/Users/shyue/Zotero/storage/3BRVZVZI/2015 - Yan et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{yanFormationEnergiesGroup2013,
  title = {Formation Energies of Group {{I}} and {{II}} Metal Oxides Using Random Phase Approximation},
  author = {Yan, Jun and Hummelsh{\o}j, Jens S. and N{\o}rskov, Jens K.},
  year = {2013},
  month = feb,
  volume = {87},
  pages = {075207},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.87.075207},
  abstract = {The enthalpy of formation for 23 metal oxides, which include groups I and II as well as two transition metals (Ti and Ru), are calculated using random phase approximation (RPA). Compared to the PBE xc functional, the RPA reduces the mean absolute error (MAE) per oxygen from 0.44 to 0.15 eV. The calculated deviations from experiments are separated into two parts: a systematic and uniform error related to the reference energy of O and the errors specific to diffferent oxidation states O2-, O2- 2 , and O- 2 . Our results show that the RPA improves both the reference energy and the three oxidation states.},
  journal = {Physical Review B},
  number = {7}
}

@article{yangAnionicCationicRedox2018,
  title = {Anionic and Cationic Redox and Interfaces in Batteries: {{Advances}} from Soft {{X}}-Ray Absorption Spectroscopy to Resonant Inelastic Scattering},
  author = {Yang, Wanli and Devereaux, Thomas P.},
  year = {2018},
  volume = {389},
  pages = {188--197},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2018.04.018},
  abstract = {Recent advances in battery science and technology have triggered both the challenges and opportunities on studying the materials and interfaces in batteries. Here, we review the recent demonstrations of soft X-ray spectroscopy for studying the interfaces and electrode materials. The focus of this review is on the recently developed mapping of resonant inelastic X-ray scattering (mRIXS) as a powerful probe of battery chemistry with superior sensitivity. Six different channels of soft X-ray absorption spectroscopy (sXAS) are introduced for different experimental purposes. Although conventional sXAS channels remain effective tools for quantitative analysis of the transition-metal states and surface chemistry, we elaborate the limitations of sXAS in both cationic and anionic redox studies. Particularly, based on experimental findings in various electrodes, we show that sXAS is unreliable for studying oxygen redox. We then demonstrate the mRIXS as a reliable technique for fingerprinting oxygen redox and summarize several crucial observations. We conclude that mRIXS is the tool-of-choice to study both the practical issue on reversibility of oxygen redox and the fundamental nature of bulk oxygen states. We hope this review clarifies the popular misunderstanding on oxygen sXAS results of oxide electrodes, and establishes a reliable technique for detecting oxygen redox through mRIXS.},
  file = {/Users/shyue/Zotero/storage/UW9W3VYS/2018 - Yang, Devereaux - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {Anionic redox,Battery,Resonant inelastic X-ray scattering,Soft X-ray absorption spectroscopy,Soft X-ray spectroscopy,Surface and interface},
  number = {March}
}

@article{yangAsymmetricSulfoniumbasedMolten2006,
  title = {Asymmetric Sulfonium-Based Molten Salts with {{TFSI}} - or {{PF}} 6 - Anion as Novel Electrolytes},
  author = {Yang, Li and Zhang, Zhengxi and Gao, Xuhui and Zhang, Huanqi and Mashita, Kiyotaka},
  year = {2006},
  volume = {162},
  pages = {614--619},
  doi = {10.1016/j.jpowsour.2006.06.050},
  file = {/Users/shyue/Zotero/storage/R585Q59T/2006 - Yang et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {asymmetric sulfonium cation,electrolytes,molten salts}
}

@article{yangCompositePolymerElectrolytes2017,
  title = {Composite {{Polymer Electrolytes}} with {{Li}} {\textsubscript{7}} {{La}} {\textsubscript{3}} {{Zr}} {\textsubscript{2}} {{O}} {\textsubscript{12}} {{Garnet}}-{{Type Nanowires}} as {{Ceramic Fillers}}: {{Mechanism}} of {{Conductivity Enhancement}} and {{Role}} of {{Doping}} and {{Morphology}}},
  shorttitle = {Composite {{Polymer Electrolytes}} with {{Li}} {\textsubscript{7}} {{La}} {\textsubscript{3}} {{Zr}} {\textsubscript{2}} {{O}} {\textsubscript{12}} {{Garnet}}-{{Type Nanowires}} as {{Ceramic Fillers}}},
  author = {Yang, Ting and Zheng, Jin and Cheng, Qian and Hu, Yan-Yan and Chan, Candace K.},
  year = {2017},
  month = jul,
  volume = {9},
  pages = {21773--21780},
  issn = {1944-8244, 1944-8252},
  doi = {10.1021/acsami.7b03806},
  abstract = {ABSTRACT: Composite polymer solid electrolytes (CPEs) containing ceramic fillers embedded inside a polymer-salt matrix show great improvements in Li+ ionic conductivity compared to the polymer electrolyte alone. Lithium lanthanum zirconate (Li7La3Zr2O12, LLZO) with a garnet-type crystal structure is a promising solid Li+ conductor. We show that by incorporating only 5 wt \% of the ceramic filler comprising undoped, cubic-phase LLZO nanowires prepared by electrospinning, the room temperature ionic conductivity of a pmoalgynacitruydloenittorile1-.L3i1ClO\texttimes{} 4-1b0a-se4d composite is S/cm. Al-doped increased 3 orders of and Ta-doped LLZO nanowires are also synthesized and utilized as fillers, but the conductivity enhancement is similar as for the undoped LLZO nanowires. Solid-state nuclear magnetic resonance (NMR) studies show that LLZO NWs partially modify the PAN polymer matrix and create preferential pathways for Li+ conduction through the modified polymer regions. CPEs with LLZO nanoparticles and Al2O3 nanowire fillers are also studied to elucidate the role of filler type (active vs passive), LLZO composition (undoped vs doped), and morphology (nanowire vs nanoparticle) on the CPE conductivity. It is demonstrated that both intrinsic Li+ conductivity and nanowire morphology are needed for optimal performance when using 5 wt \% of the ceramic filler in the CPE.},
  file = {/Users/shyue/Zotero/storage/4WQDHV9F/Yang et al. - 2017 - Composite Polymer Electrolytes with Li sub7sub.pdf},
  journal = {ACS Applied Materials \& Interfaces},
  language = {en},
  number = {26}
}

@article{yangDataminedSimilarityFunction2013,
  title = {Data-Mined Similarity Function between Material Compositions},
  author = {Yang, Lusann and Ceder, Gerbrand},
  year = {2013},
  month = dec,
  volume = {88},
  pages = {224107},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.88.224107},
  abstract = {A new method for assessing the similarity of material compositions is described. A similarity measure is important for the classification and clustering of compositions. The similarity of the material compositions is calculated utilizing a data-mined ionic substitutional similarity based upon the probability with which two ions will substitute for each other within the same structure prototype. The method is validated via the prediction of crystal structure prototypes for oxides from the Inorganic Crystal Structure Database, selecting the correct prototype from a list of known prototypes within five guesses 75\% of the time. It performs particularly well on the quaternary oxides, selecting the correct prototype from a list of known prototypes on the first guess 65\% of the time.},
  file = {/Users/shyue/Zotero/storage/FB6CFXZB/2013 - Yang, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{yangDecipheringChemicalOrder2017,
  title = {Deciphering Chemical Order/Disorder and Material Properties at the Single-Atom Level},
  author = {Yang, Yongsoo and Chen, Chien-Chun and Scott, M C and Ophus, Colin and Xu, Rui and Pryor, Alan and Wu, Li and Sun, Fan and Theis, Wolfgang and Zhou, Jihan and Eisenbach, Markus and Kent, Paul R. C. and Sabirianov, Renat F. and Zeng, Hao and Ercius, Peter and Miao, Jianwei},
  year = {2017},
  month = feb,
  volume = {542},
  pages = {75--79},
  issn = {0028-0836},
  doi = {10.1038/nature21042},
  abstract = {Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates of 6,569 iron and 16,627 platinum atoms in a model iron-platinum nanoparticle system to correlate 3D atomic arrangements and chemical order/disorder with material properties at the single-atom level. We identified rich structural variety and chemical order/disorder including 3D atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show for the first time that experimentally measured 3D atomic coordinates and chemical species with 22 pm precision can be used as direct input for first-principles calculations of material properties such as atomic magnetic moments and local magnetocrystalline anisotropy. This work not only opens the door to determining 3D atomic arrangements and chemical order/disorder of a wide range of nanostructured materials with high precision, but also will transform our understanding of structure-property relationships at the most fundamental level.},
  file = {/Users/shyue/Zotero/storage/H3SGWGY4/2017 - Yang et al. - Nature.pdf},
  journal = {Nature},
  number = {7639}
}

@article{yangDesignHighperformanceCathode2018,
  title = {Design of High-Performance Cathode Materials with Single-Phase Pathway for Sodium Ion Batteries: {{A}} Study on {{P2}}-{{Nax}}({{LiyMn1}}-y){{O2}} Compounds},
  shorttitle = {Design of High-Performance Cathode Materials with Single-Phase Pathway for Sodium Ion Batteries},
  author = {Yang, Lufeng and Li, Xiang and Ma, Xuetian and Xiong, Shan and Liu, Pan and Tang, Yuanzhi and Cheng, Shuang and Hu, Yan-Yan and Liu, Meilin and Chen, Hailong},
  year = {2018},
  month = mar,
  volume = {381},
  pages = {171--180},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2017.12.072},
  abstract = {Sodium-ion batteries (SIBs) are an emerging electrochemical energy storage technology that has high promise for electrical grid level energy storage. High capacity, long cycle life, and low cost cathode materials are very much desired for the development of high performance SIB systems. Sodium manganese oxides with different compositions and crystal structures have attracted much attention because of their high capacity and low cost. Here we report our investigations into a group of promising lithium doped sodium manganese oxide cathode materials with exceptionally high initial capacity of {$\sim$}223 mAh g-1 and excellent capacity retentions, attributed primarily to the absence of phase transformation in a wide potential range of electrochemical cycling, as confirmed by in-operando X-ray diffraction (XRD), Rietveld refinement, and high-resolution 7Li solid-state NMR characterizations. The systematic study of structural evolution and the correlation with the electrochemical behavior of the doped cathode materials provides new insights into rational design of high-performance intercalation compounds by tailoring the composition and the crystal structure evolution in electrochemical cycling.},
  file = {/Users/shyue/Zotero/storage/X6L5S2FZ/Yang et al. - 2018 - Design of high-performance cathode materials with .pdf},
  journal = {Journal of Power Sources},
  language = {en}
}

@article{yangEffectOxygenPressures2010,
  title = {The Effect of Oxygen Pressures on the Electrochemical Profile of Lithium/Oxygen Battery},
  author = {Yang, Xin-hui and Xia, Yong-yao},
  year = {2010},
  volume = {14},
  pages = {109--114},
  file = {/Users/shyue/Zotero/storage/BJ98WIWD/2010 - Yang, Xia - J Solid State Electrochem.pdf},
  journal = {J Solid State Electrochem}
}

@article{yangEffectsNaContent2010,
  title = {Effects of {{Na}} Content on Structure and Electrochemical Performances of {{NaxMnO2}}+{$\delta$} Cathode Material.},
  author = {Yang, Shun-yi and Wang, Xian-you and Wang, Ying and Chen, Quan-qi and Li, Jiao-jiao and Yang, Xiu-kang.},
  year = {2010},
  volume = {20},
  pages = {1892--1898},
  issn = {1003-6326},
  doi = {10.1016/S1003-6326(09)60391-5},
  abstract = {Sodium manganese oxides, NaxMnO2+{$\delta$} (x = 0.4, 0.5, 0.6, 0.7, 1.0; {$\delta$} = 0-0.3), were synthesized by solid-state reaction routine combined with sol-gel process. The structure, morphol. and electrochem. performances of as-prepd. samples were characterized by XRD, SEM, CV, EIS and galvanostatic charge/discharge expts. It is found that Na0.6MnO2+{$\delta$} and Na0.7MnO2+{$\delta$} have high discharge capacity and good cycle performance. At a c.d. of 25 mA/g at the cutoff voltage of 2.0-4.3 V, Na0.6MnO2+{$\delta$} gives the second discharge capacity of 188 mA{$\cdot$}h/g and remains 77.9\% of second discharge capacity after 40 cycles. Na0.7MnO2+{$\delta$} exhibits the second discharge capacity of 176 mA{$\cdot$}h/g and shows better cyclic stability; the capacity retention after 40 cycles is close to 85.5\%. Even when the c.d. increases to 250 mA/g, the discharge capacity of Na0.7MnO2+{$\delta$} still approaches to 107 mA{$\cdot$}h/g after 40 cycles. [on SciFinder(R)]},
  journal = {Transactions of Nonferrous Metals Society of China},
  keywords = {sodium manganese oxide cathode material structural},
  number = {10}
}

@article{yangElectronicStructuralElectrochemical2011,
  title = {Electronic, {{Structural}}, and {{Electrochemical Properties}} of {{LiNixCuyMn2xyO4}} (0 \textbackslash textless x \textbackslash textless 0.5, 0 \textbackslash textless y \textbackslash textless 0.5) {{High}}-{{Voltage Spinel Materials}}},
  author = {Yang, Ming-che and Xu, Bo and Cheng, Ju-hsiang and Pan, Chun-jern and Hwang, Bing-joe and Meng, Ying S},
  year = {2011},
  volume = {4},
  abstract = {First principles computation is carried out for investigating the electronic, structural, and electrochemical properties of LiM1/2Mn3/2O4 (M = Ti, V, Cr, Fe, Co, Ni, and Cu). The computation results suggest that doping with Co or Cu can potentially lower Li diffusion barrier as compared to Ni doping. Our experimental research has focused on LiNixCuy- Mn2xyO4 (0 \textbackslash textless x \textbackslash textless 0.5, 0 \textbackslash textless y \textbackslash textless 0.5), and we found that the amount of Cu will affect the lattice parameters, the cation disorder in the spinel lattice, the particle morphology, as well as the electrochemical properties. Crystal structures, electronic structures, and electrochemical properties of LiNix- CuyMn2xyO4 (0 \textbackslash textless x \textbackslash textless 0.5, 0 \textbackslash textless y \textbackslash textless 0.5) are studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray absorption spectroscopy (XAS), and electrochemical measurements including potentiostatic intermittent titration technique (PITT). With detailed electrochemical measurements and in situ XAS experiments of LiNi0.25Cu0.25Mn1.50O4, the proposed explanation of the voltage profile by the first principles computation was proven, a second plateau at 4.2 V originates from the oxidation of Cu2\th{} to Cu3\th, and the plateau at 4.95 V may originate from extra electrons provided by oxygen ions. Although the reversible discharge capacity decreases with increasing Cu amount, optimized composition such as LiCu0.25Ni0.25Mn1.5O4 exhibits high capacities at high rates.},
  file = {/Users/shyue/Zotero/storage/5JUSHFPF/2011 - Yang et al. - Chem. Mater.pdf},
  journal = {Chem. Mater.},
  keywords = {first principles computation,high-voltage spinel,li-ion batteries}
}

@article{yangEnhancingIonMigration2017,
  title = {Enhancing {{Ion Migration}} in {{Grain Boundaries}} of {{Hybrid Organic}}-{{Inorganic Perovskites}} by {{Chlorine}}},
  author = {Yang, Bin and Brown, Chance C. and Huang, Jingsong and Collins, Liam and Sang, Xiahan and Unocic, Raymond R. and Jesse, Stephen and Kalinin, Sergei V. and Belianinov, Alex and Jakowski, Jacek and Geohegan, David B. and Sumpter, Bobby G. and Xiao, Kai and Ovchinnikova, Olga S.},
  year = {2017},
  month = may,
  volume = {1700749},
  pages = {1700749},
  issn = {1616301X},
  doi = {10.1002/adfm.201700749},
  file = {/Users/shyue/Zotero/storage/EEZKN2CE/2017 - Yang et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  keywords = {grain boundaries,ion migration,Kelvin probe force microscopy,organometallic trihalide perovskites}
}

@article{yangFastDiffusionNative2016,
  title = {Fast {{Diffusion}} of {{Native Defects}} and {{Impurities}} in {{Perovskite Solar Cell Material CH}} 3 {{NH}} 3 {{PbI}} 3},
  author = {Yang, Dongwen and Ming, Wenmei and Shi, Hongliang and Zhang, Lijun and Du, Maohua},
  year = {2016},
  month = jun,
  volume = {28},
  pages = {4349--4357},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01348},
  file = {/Users/shyue/Zotero/storage/B2XUSDC4/2016 - Yang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{yangFirstOrderInterfacialTransformations2018,
  title = {First-{{Order Interfacial Transformations}} with a {{Critical Point}}: {{Breaking}} the {{Symmetry}} at a {{Symmetric Tilt Grain Boundary}}},
  author = {Yang, Shengfeng and Zhou, Naixie and Zheng, Hui and Ong, Shyue Ping and Luo, Jian},
  year = {2018},
  month = feb,
  volume = {120},
  pages = {085702},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.120.085702},
  abstract = {First-order interfacial phaselike transformations that break the mirror symmetry of the symmetric {$\sum$}5 (210) tilt grain boundary (GB) are discovered by combining a modified genetic algorithm with hybrid Monte Carlo and molecular dynamics simulations. Density functional theory calculations confirm this prediction. This first-order coupled structural and adsorption transformation, which produces two variants of asymmetric bilayers, vanishes at an interfacial critical point. A GB complexion (phase) diagram is constructed via semigrand canonical ensemble atomistic simulations for the first time.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/9GZ7AJQF/2018 - Yang et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {8}
}

@article{yangInitioDeterminationCrystalline2014,
  title = {Ab Initio Determination of the Crystalline Benzene Lattice Energy to Sub-Kilojoule/Mole Accuracy},
  author = {Yang, J. and Hu, W. and Usvyat, D. and Matthews, D. and Schutz, M. and Chan, G. K.-L.},
  year = {2014},
  month = aug,
  volume = {345},
  pages = {640--643},
  issn = {0036-8075},
  doi = {10.1126/science.1254419},
  abstract = {Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.},
  file = {/Users/shyue/Zotero/storage/2492G3JJ/2014 - Yang et al. - Science.pdf},
  journal = {Science},
  number = {6197}
}

@article{yangInvestigationCHNH2015,
  title = {Investigation of {{CH}} 3 {{NH}} 3 {{PbI}} 3 {{Degradation Rates}} and {{Mechanisms}} in {{Controlled Humidity Environments Using}} in {{Situ Techniques}}},
  author = {Yang, Jinli and Siempelkamp, Braden D and Liu, Dianyi and Kelly, Timothy L},
  year = {2015},
  month = feb,
  volume = {9},
  pages = {1955--1963},
  issn = {1936-0851},
  doi = {10.1021/nn506864k},
  abstract = {Perovskite solar cells have rapidly advanced to the forefront of solution-processable photovoltaic devices, but the CH3NH3PbI3 semiconductor decomposes rapidly in moist air, limiting their commercial utility. In this work, we report a quantitative and systematic investigation of perovskite degradation processes. By carefully controlling the relative humidity of an environmental chamber and using in situ absorption spectroscopy and in situ grazing incidence X-ray diffraction to monitor phase changes in perovskite degradation process, we demonstrate the formation of a hydrated intermediate containing isolated PbI64\textendash{} octahedra as the first step of the degradation mechanism. We also show that the identity of the hole transport layer can have a dramatic impact on the stability of the underlying perovskite film, suggesting a route toward perovskite solar cells with long device lifetimes and a resistance to humidity.},
  journal = {ACS Nano},
  number = {2},
  pmid = {25635696}
}

@article{yangLithiumDopingStabilizedHighPerformance2019,
  ids = {yangLithiumdopingStabilizedHighperformance2019},
  title = {Lithium-{{Doping Stabilized High}}-{{Performance P2}}\textendash{{Na}} {\textsubscript{0.66}} {{Li}} {\textsubscript{0.18}} {{Fe}} {\textsubscript{0.12}} {{Mn}} {\textsubscript{0.7}} {{O}} {\textsubscript{2}} {{Cathode}} for {{Sodium Ion Batteries}}},
  author = {Yang, Lufeng and Li, Xiang and Liu, Jue and Xiong, Shan and Ma, Xuetian and Liu, Pan and Bai, Jianming and Xu, Wenqian and Tang, Yuanzhi and Hu, Yan-Yan and Liu, Meilin and Chen, Hailong},
  year = {2019},
  month = apr,
  volume = {141},
  pages = {6680--6689},
  issn = {0002-7863, 1520-5126},
  doi = {10.1021/jacs.9b01855},
  file = {/Users/shyue/Zotero/storage/E9KYIMB2/Yang et al. - 2019 - Lithium-Doping Stabilized High-Performance P2–Na .pdf;/Users/shyue/Zotero/storage/GELQ4XXP/Yang et al. - 2019 - Lithium-doping stabilized high-performance P2-Na0..pdf},
  journal = {Journal of the American Chemical Society},
  language = {en},
  number = {16}
}

@article{yangModelingOffstoichiometryMaterials2016,
  title = {Modeling Off-Stoichiometry Materials with a High Throughput Ab-Initio Approach},
  author = {Yang, Kesong and Oses, Corey and Curtarolo, Stefano},
  year = {2016},
  pages = {acs.chemmater.6b01449},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01449},
  abstract = {Predicting material properties of off-stoichiometry systems remains a long-standing and formidable challenge in rational materials design. A proper analysis of such systems by means of a supercell approach requires the exhaustive consideration of all possible superstructures, which can be a time-consuming process. On the contrary, the use of quasirandom approximants, although very computationally effective, implicitly bias the analysis toward disordered states with the lowest site correlations. Here, we propose a novel framework designed specifically to investigate stoichiometrically driven trends of disordered systems (i.e., having partial occupation and/or disorder in the atomic sites). At the heart of the approach is the identification and analysis of unique supercells of a virtually equivalent stoichiometry to the disordered material. We employ Boltzmann statistics to resolve system-wide properties at a high-throughput (HT) level. To maximize efficiency and accessibility, we integrated the method within the automatic HT computational framework AFLOW. As proof of concept, we apply our approach to three systems of interest, a zinc chalcogenide (ZnS 1-x Se x ), a wide-gap oxide semiconductor (Mg x Zn 1-x O), and an iron alloy (Fe 1-x Cu x ), at various stoichiometries. These systems exhibit properties that are highly tunable as a function of composition, characterized by optical bowing and linear ferromagnetic behavior. Not only are these qualities successfully predicted, but additional insight into underlying physical mechanisms is revealed.},
  file = {/Users/shyue/Zotero/storage/QGCSMBN5/2016 - Yang, Oses, Curtarolo - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{yangMorphologyControlledLithium2018,
  title = {Morphology Controlled Lithium Storage in {{Li3VO4}} Anodes},
  author = {Yang, Guang and Zhang, Bowei and Feng, Jianyong and Lu, Yu and Wang, Zhiqiang and Aravindan, Vanchiappan and Aravind, Muthiah and Liu, Jilei and Srinivasan, Madhavi and Shen, Zexiang and Huang, Yizhong},
  year = {2018},
  month = jan,
  volume = {6},
  pages = {456--463},
  publisher = {{The Royal Society of Chemistry}},
  issn = {2050-7496},
  doi = {10.1039/C7TA09023D},
  abstract = {Li3VO4 (LVO) anode materials with controllable morphologies ranging from spherical-assemblies, single-crystal nanorods, and flower shapes to bulk-shapes were fabricated via a solvothermal approach using different alcohols (i.e., ethanol, methanol, propanol, and butanol). XRD, SEM, BET, Raman and FTIR and galvanostatic charge/discharge measurements were carried out to correlate their structure/morphology with their electrochemical characteristics. The experimental results reveal that both structure and morphology play important roles in the Li+ ion storage of LVO, which degrades in the sequential order from nanorods, to spheres, to flowers and finally to bulk. The LVO nanorods are hierarchical and have a small particle size, high specific surface area, and high crystallinity; thus, they exhibit the largest Li+ ion diffusion coefficient and best electrochemical performance among the four electrodes. Moreover, coating carbon on the single-crystal LVO nanorods further enhances their Li+ ion storage ability. Consequently, the carbon-coated LVO nanorods deliver a high reversible capacity of 440 mA h g-1 at 0.1 A g-1 with good cycling stability and demonstrate great practical application. In addition, the results promote a better fundamental understanding of the Li+ ion storage behavior in LVO and provide insight into the optimal design of LVO and other vanadium-based electrode materials.},
  file = {/Users/shyue/Zotero/storage/YMPH7CB6/Yang et al. - 2018 - Morphology controlled lithium storage in Li3VO4 an.pdf;/Users/shyue/Zotero/storage/NDHPDXEB/c7ta09023d.html},
  journal = {Journal of Materials Chemistry A},
  language = {en},
  number = {2}
}

@article{yangNanostructuredDiamondCarbon2011,
  title = {Nanostructured {{Diamond Like Carbon Thin Film Electrodes}} for {{Lithium Air Batteries}}},
  author = {Yang, Yin and Sun, Qian and Li, Yue-Sheng and Li, Hong and Fu, Zheng-Wen},
  year = {2011},
  volume = {158},
  pages = {B1211},
  issn = {00134651},
  doi = {10.1149/1.3623431},
  file = {/Users/shyue/Zotero/storage/55R24PDT/2011 - Yang et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{yangNonlinearVariationsElectronic2011,
  title = {Nonlinear Variations in the Electronic Structure of {{II}}\textendash{{VI}} and {{III}}\textendash{{V}} Wurtzite Semiconductors with Biaxial Strain},
  author = {Yang, Shenyuan and Prendergast, David and Neaton, Jeffrey B.},
  year = {2011},
  volume = {98},
  pages = {152108},
  doi = {10.1063/1.3578193},
  journal = {Applied Physics Letters},
  number = {15}
}

@article{yangPerformanceLiFePO4Lithium2003,
  title = {Performance of {{LiFePO4}} as Lithium Battery Cathode and Comparison with Manganese and Vanadium Oxides},
  author = {Yang, S and Song, Y and Ngala, K and Whittingham, M. Stanley and Zavalij, PY},
  year = {2003},
  month = jun,
  volume = {119-121},
  pages = {239--246},
  issn = {03787753},
  doi = {10.1016/S0378-7753(03)00240-4},
  file = {/Users/shyue/Zotero/storage/SQCXSYBK/2003 - Yang et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {iron phosphate,lithium battery,manganese oxide,vanadium oxide,xps}
}

@article{yangPerovskiteSolarCells2015,
  title = {Perovskite {{Solar Cells}} with {{Near}} 100\% {{Internal Quantum Efficiency Based}} on {{Large Single Crystalline Grains}} and {{Vertical Bulk Heterojunctions}}},
  author = {Yang, Bin and Dyck, Ondrej and Poplawsky, Jonathan and Keum, Jong and Puretzky, Alexander and Das, Sanjib and Ivanov, Ilia and Rouleau, Christopher and Duscher, Gerd and Geohegan, David and Xiao, Kai},
  year = {2015},
  volume = {137},
  pages = {9210--9213},
  issn = {15205126},
  doi = {10.1021/jacs.5b03144},
  abstract = {Imperfections in organometal halide perovskite films such as grain boundaries (GBs), defects, and traps detrimentally cause significant nonradiative recombination energy loss and decreased power conversion efficiency (PCE) in solar cells. Here, a simple layer-by-layer fabrication process based on air exposure followed by thermal annealing is reported to grow perovskite films with large, single-crystal grains and vertically oriented GBs. The hole-transport medium Spiro-OMeTAD is then infiltrated into the GBs to form vertically aligned bulk heterojunctions. Due to the space-charge regions in the vicinity of GBs, the nonradiative recombination in GBs is significantly suppressed. The GBs become active carrier collection channels. Thus, the interal quantum efficiencies of the devices approach 100\% in the visible spectrum range. The optimized cells yield an average PCE of 16.3 {$\pm$} 0.9\%, comparable to the best solution-processed perovskite devices, establishing them as important alternatives to growing ideal single crystal thin films in the pursuit toward theoretical maximum PCE with industrially realistic processing techniques.},
  journal = {Journal of the American Chemical Society},
  number = {29},
  pmid = {26156790}
}

@article{yangPhosphorusEnrichmentNew2015,
  title = {Phosphorus {{Enrichment}} as a {{New Composition}} in the {{Solid Electrolyte Interphase}} of {{High}}-{{Voltage Cathodes}} and {{Its Effects}} on {{Battery Cycling}}},
  author = {Yang, Pengfei and Zheng, Jianming and Kuppan, Saravanan and Li, Qiuyan and Lv, Dongping and Xiao, Jie and Chen, Guoying and Zhang, Ji-Guang and Wang, Chong-Min},
  year = {2015},
  month = nov,
  volume = {27},
  pages = {7447--7451},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b03510},
  file = {/Users/shyue/Zotero/storage/3LYQH9NW/2015 - Yang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {21}
}

@article{yangPreparationMesocellularCarbon2009,
  title = {Preparation of Mesocellular Carbon Foam and Its Application for Lithium/Oxygen Battery},
  author = {Yang, Xin-hui and He, Ping and Xia, Yong-yao},
  year = {2009},
  month = jun,
  volume = {11},
  pages = {1127--1130},
  issn = {13882481},
  doi = {10.1016/j.elecom.2009.03.029},
  file = {/Users/shyue/Zotero/storage/VF6AAZIG/2009 - Yang, He, Xia - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {lithium,mesocelluar carbon foams,oxygen battery},
  number = {6}
}

@article{yangReactivityStabilityElectrochemical2002,
  title = {Reactivity, Stability and Electrochemical Behavior of Lithium Iron Phosphates},
  author = {Yang, S. and Song, Y. and Zavalij, P Y and Whittingham, M. Stanley},
  year = {2002},
  volume = {4},
  pages = {239--244},
  file = {/Users/shyue/Zotero/storage/XP2NBILI/2002 - Yang et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {battery cathode,carbon gel,coating,iron phosphate,x-ray analysis}
}

@article{yangSearchModelTopological2012,
  title = {A Search Model for Topological Insulators with High-Throughput Robustness Descriptors},
  author = {Yang, Kesong and Setyawan, Wahyu and Wang, Shidong and Buongiorno Nardelli, Marco and Curtarolo, Stefano},
  year = {2012},
  month = may,
  volume = {11},
  pages = {614--619},
  issn = {1476-1122},
  doi = {10.1038/nmat3332},
  abstract = {Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. To fully integrate TI materials in electronic devices, high-quality epitaxial single-crystalline phases with sufficiently large bulk bandgaps are necessary. Current efforts have relied mostly on costly and time-consuming trial-and-error procedures. Here we show that by defining a reliable and accessible descriptor \textasciicircum TI, which represents the topological robustness or feasibility of the candidate, and by searching the quantum materials repository aflowlib.org, we have automatically discovered 28 TIs (some of them already known) in five different symmetry families. These include peculiar ternary halides, CsfSn;Pb;GegfCl;Br;Ig3, which could have been hardly anticipated without high-throughput means. Our search model, by relying on the significance of repositories in materials development, opens new avenues for the discovery of more TIs in different and unexplored classes of systems.},
  file = {/Users/shyue/Zotero/storage/NV33SHU4/2012 - Yang et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {7}
}

@article{yanHowMakeEfficient2020,
  title = {How to Make an Efficient Gas-Phase Heterogeneous {{CO2}} Hydrogenation Photocatalyst},
  author = {Yan, Tingjiang and Li, Na and Wang, Linlin and Liu, Qin and Jelle, Abdinoor and Wang, Lu and Xu, Yangfan and Liang, Yan and Dai, Ying and Huang, Baibiao and You, Jinmao and Ozin, Geoffrey A.},
  year = {2020},
  month = aug,
  publisher = {{The Royal Society of Chemistry}},
  issn = {1754-5706},
  doi = {10.1039/D0EE01124J},
  abstract = {Tailoring the performance of a photocatalyst by design is challenge in the field of renewable synthetic fuels. Herein, polymorphic heterostructures comprised of two indium oxide based photocatalysts, with distinct structures yet continuously adjustable fractions of the same composition, enable optimization of the activity and selectivity of CO2 hydrogenation to CO and CH3OH. The strategy rests on the cubic (c-) to rhombohedral (rh-) indium oxide hydroxide In2O3-x(OH)y phase transition, in which the fraction of the cubic phase that nucleates and grows within the rhombohedral phase is under precise structural and compositional control. Interfaces so-formed between cubic and rhombohedral polymorphs with distinct electronic band structures as well as separate locations of electron trapping oxygen vacancies and hole trapping hydroxyl defects in individual In2O3-x(OH)y components, enable charge generation, separation and lifetimes of photogenerated electron\textendash hole pairs to be