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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2015

Defect chemistry and lithium transport in Li 3 OCl anti-perovskite superionic conductors

Ziheng Lu, Chi Chen, Zarah Medina Baiyee, Xin Chen, Chunming Niu, Francesco Ciucci

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Defect chemistry and lithium transport in Li 3 OCl anti-perovskite superionic conductorsOriginalExperimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes56Structural origin of the superionic Na conduction in Na 2 B 10 H 10 closo-borates and enhanced conductivity by Na deficiency for high performance solid electrolytes66First-Principles Study of Nitrogen-, Boron-Doped Graphene and Co-Doped Graphene as the Potential Catalysts in Nonaqueous Li–O2 Batteries189Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study101Unraveling the Positive Roles of Point Defects on Carbon Surfaces in Nonaqueous Lithium–Oxygen Batteries62Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches53Superhalogen-based lithium superionic conductors72Vibrational contributions to intrinsic friction in charged transition metal dichalcogenides12Data mining of molecular dynamics data reveals Li diffusion characteristics in garnet Li7La3Zr2O1276Functional Li-M (Ti, Al, Co, Ni, Mn, Fe)-O Energy Materials21Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte107Low temperature pulsed laser deposition of garnet Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 films as all solid-state lithium battery electrolytes89Mechanisms and properties of ion-transport in inorganic solid electrolytes464Metal Borohydrides as Electrolytes for Solid-State Li, Na, Mg, and Ca Batteries: A First-Principles Study165Mechanocaloric effects in superionic thin films from atomistic simulations56Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors43Protons Enhance Conductivities in Lithium Halide Hydroxide/Lithium Oxyhalide Solid Electrolytes by Forming Rotating Hydroxy Groups91Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li 3 OCl: insights from first principles calculations90Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries345Revealing Pseudocapacitive Mechanisms of Metal Dichalcogenide SnS2/Graphene‐CNT Aerogels for High‐Energy Na Hybrid Capacitors163Anti-perovskite cathodes for lithium batteries69Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes144Enhancing sodium ionic conductivity in tetragonal-Na 3 PS 4 by halogen doping: a first principles investigation59Hierarchical MoS 2 /Carbon microspheres as long-life and high-rate anodes for sodium-ion batteries139Insights into Grain Boundary in Lithium-Rich Anti-Perovskite as Solid Electrolytes42Recent Progress of the Solid‐State Electrolytes for High‐Energy Metal‐Based Batteries1179Promises, Challenges, and Recent Progress of Inorganic Solid‐State Electrolytes for All‐Solid‐State Lithium Batteries1300A first principle study of the phase stability, ion transport and substitution strategy for highly ionic conductive sodium antipervoskite as solid electrolyte for sodium ion batteries46Novel 2D Sb2S3 Nanosheet/CNT Coupling Layer for Exceptional Polysulfide Recycling Performance101A Ceramic‐PVDF Composite Membrane with Modified Interfaces as an Ion‐Conducting Electrolyte for Solid‐State Lithium‐Ion Batteries Operating at Room Temperature91Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes83Extended Chemical Flexibility of Cubic Anti-Perovskite Lithium Battery Cathode Materials22Untangling the Structure and Dynamics of Lithium-Rich Anti-Perovskites Envisaged as Solid Electrolytes for Batteries92Comment on “High-pressure phases of group-II difluorides: Polymorphism and superionicity”8Ion Conductivity Enhancement in Anti‐Spinel Li3OBr with Intrinsic Vacancies20Ab initio investigations of orthogonal ScC 2 and ScN 2 monolayers as promising anode materials for sodium-ion batteries68Antiperovskite crystal growth1Correlating lattice distortions, ion migration barriers, and stability in solid electrolytes126Sur-/interfacial regulation in all-solid-state rechargeable Li-ion batteries based on inorganic solid-state electrolytes: advances and perspectives78Influence of lattice dynamics on lithium-ion conductivity: A first-principles study73Sodium Metal Anodes: Emerging Solutions to Dendrite Growth940Multi-ion Conduction in Li3OCl Glass Electrolytes55Non-flammable electrolyte for dendrite-free sodium-sulfur battery143A New Lithium‐Ion Conductor LiTaSiO5: Theoretical Prediction, Materials Synthesis, and Ionic Conductivity33Lithium Ion Conductivity in Double Antiperovskite Li6.5OS1.5I1.5: Alloying and Boundary Effects51Microwave Enthrakometric Labs-On-A-Chip and On-Chip Enthrakometric Catalymetry: From Non-Conventional Chemotronics Towards Microwave-Assisted Chemosensors4First Principle Material Genome Approach for All Solid‐State Batteries98Boosting ionic conductivity in antiperovskite Li 3 OCl via defect engineering: Interstitial versus vacancy22Engineering Frenkel defects of anti-perovskite solid-state electrolytes and their applications in all-solid-state lithium-ion batteries51Bridging the immiscibility of an all-fluoride fire extinguishant with highly-fluorinated electrolytes toward safe sodium metal batteries200Tailoring desolvation kinetics enables stable zinc metal anodes207Interfacial properties and Li-ion dynamics between Li3OCl solid electrolyte and Li metal anode for all solid state Li metal batteries from first principles study33First-principles study on the structural, electronic, and Li-ion mobility properties of anti-perovskite superionic conductor Li3OCl (1 0 0) surface24Abnormal Ionic Conductivities in Halide NaBi3O4Cl2 Induced by Absorbing Water and a Derived Oxhydryl Group21Abnormal Ionic Conductivities in Halide NaBi3O4Cl2 Induced by Absorbing Water and a Derived Oxhydryl Group1Crystal structures and ionic conductivity in Li2OHX (X = Cl, Br) antiperovskites45Superionic conduction in low-dimensional-networked anti-perovskites44First-principles insight into the entanglements between superionic diffusion and Li/Al antisite in Al-doped Li1+xAlxGe2−x(PO4)3 (LAGP)14In situ atomic-scale engineering of the chemistry and structure of the grain boundaries region of Li3La2/3-TiO321Dynamics of Hydroxyl Anions Promotes Lithium Ion Conduction in Antiperovskite Li2OHCl82Geometric and Electronic Properties of Li$_2$GeO$_3$0Geometric and Electronic Properties of Li2GeO321Electrochemical Stability and Performance of Li2OHCl Substituted by F or Br as Solid-State Electrolyte9Effect of electric fields in low-dimensional materials: Nanofrictional response as a case study18Toward design of cation transport in solid-state battery electrolytes: Structure-dynamics relationships50Correction: Bridging the immiscibility of an all-fluoride fire extinguishant with highly-fluorinated electrolytes toward safe sodium metal batteries13Anti-perovskites for solid-state batteries: recent developments, current challenges and future prospects137Sluggish anion transport provides good kinetic stability to the anhydrous anti-perovskite solid electrolyte Li 3 OCl17Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes32Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte51Fluoride‐Rich Solid‐Electrolyte‐Interface Enabling Stable Sodium Metal Batteries in High‐Safe Electrolytes133Computational insights into the ionic transport mechanism and interfacial stability of the Li2OHCl solid-state electrolyte32Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte42Ab Initio Study of the Defect Chemistry and Substitutional Strategies for Highly Conductive Li3YX6 (X = F, Cl, Br, and I) Electrolyte for the Application of Solid-State Batteries55Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl12Anti‐perovskite materials for energy storage batteries117Antiperovskite Superionic Conductors: A Critical Review102Impacts of vacancy-induced polarization and distortion on diffusion in solid electrolyte Li 3 OCl8High-Pressure Synthesis and Lithium-Ion Conduction of Li4OBr2 Derivatives with a Layered Inverse-Perovskite Structure12Accelerating cathode material discovery through ab initio random structure searching19Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching0Fabrication of thin solid electrolytes containing a small volume of an Li 3 OCl-type antiperovskite phase by RF magnetron sputtering11Li-ion conductivity in Li 2 OHCl 1− x Br x solid electrolytes: grains, grain boundaries and interfaces58Antiperovskite Electrolytes for Solid-State Batteries288Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations33Size-Dependent Effects in Fullerene-Based Catalysts for Nonaqueous Li–Air Battery Applications19First-Principles Insights into Lithium-Rich Ternary Phosphide Superionic Conductors: Solid Electrolytes or Active Electrodes12Nanoscale interface engineering of inorganic Solid-State electrolytes for High-Performance alkali metal batteries18Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles55Recent development in the field of ceramics solid-state electrolytes: I—oxide ceramic solid-state electrolytes52Theoretical design of Na-rich anti-perovskite as solid electrolyte: The effect of cluster anion in stability and ionic conductivity18Investigation of structural, electronic, elastic, magnetic and thermodynamic properties of antiperovskites XCRh3 (X = Cd, Ta, W, Re, Os, Ir, Pt, Au, Hg, Ce, Pr, Nd, Pm, Sm, Eu, Tb)16Revisiting the Role of Hydrogen in Lithium‐Rich Antiperovskite Solid Electrolytes: New Insight in Lithium Ion and Hydrogen Dynamics22The role of grain boundaries in solid-state Li-metal batteries67Solid Electrolytes for Lithium-Metal Batteries1Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries17Defect properties and solution energies of dopants in NASICON-type LiGe 2 (PO 4 ) 3 solid electrolyte: a first-principles study9Li ion diffusion behavior of Li 3 OCl solid-state electrolytes with different defect structures: insights from the deep potential model20Recent progress and strategic perspectives of inorganic solid electrolytes: fundamentals, modifications, and applications in sodium metal batteries304Unveiling the structure and ion dynamics of amorphous Na 3− x OH x Cl antiperovskite electrolytes by first-principles molecular dynamics13A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation22High‐Entropy Perovskites for Energy Conversion and Storage: Design, Synthesis, and Potential Applications85Theoretical Design of Defects as a Driving Force for Ion Transport in Li 3 OBr Solid Electrolyte13Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods13Computational Design of Antiperovskite Solid Electrolytes35Defect Strategy in Solid‐State Lithium Batteries28Strain effects on Li3OXX=Cl,Br anti-perovskite solid lithium-ion electrolytes: DFT study14Lithium Batteries – Lithium Secondary Batteries – Lithium All-Solid State Battery | Halides and Oxy-Halide Electrolytes0Exploring the effects of defect concentrations and distribution on Li diffusion in Li 3 OBr solid-state electrolyte using a deep potential model20Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca 3 XN (X = P, As, Sb, Bi) compounds15Studying Effects of Applying Strain and Doping Atoms On Li-Ion Transport Properties For Li 3 Obr 0.5 Cl 0.5 Anti-Perovskite Solid Lithium-Ion Electrolytes: Implications from Dft as Well as Aimd Calculations0Studying Effects of Applying Strain and Doping Atoms on Li-Ion Transport Properties for Li3obr0.5cl0.5 Anti-Perovskite Solid Lithium-Ion Electrolytes: Implications from Dft as Well as Aimd Calculations0On the formation and properties of amorphous and crystalline Li3-yBay/2OCl electrolytes7Defect Physics in Na3OI Antiperovskite Solid Electrolytes6Investigation on crystallographic orientation dependent ion transportation in Li3YBr6 superionic conductor for lithium ion battery4Extended Modeling and Experimental Study of the Li+-Ionic Conductivity in Li1.5+xAl0.5Ge1.5SixP3–xO12, x = 0; 0.17Heterogeneity in Point Defect Distribution and Mobility in Solid Ion Conductors13Toward high performance all-solid-state lithium or sodium metal batteries: Potential application on Li/Na-rich antiperovskites (LiRAPs/NaRAPs) electrolyte for energy storage13Influence of Surfaces on Ion Transport and Stability in Antiperovskite Solid Electrolytes at the Atomic Scale12Impact of strain and doping on Li-ion transport in Li3OBr0.5Cl0.5 anti-perovskite solid lithium-ion electrolytes: Insights from DFT and AIMD calculations4In hot pursuit: tracking ionic and phononic heat carriers in Li 3 OCl across temperatures2Pseudo-lithium vacancies in hydrogen rich Li 3 OCl2Ionic transport mechanisms in inorganic solid electrolytes: Interface, NMR and DNP studies7Manipulating the Defect Formation in Na4OI2 Anti-Perovskite for High-Performance Solid-State Electrolyte Applications1Unlocking Enhanced Ionic Transport: A Machine Learning-Driven AIMD Study on Doping, Defects, and Strain in Antiperovskite Solid-State Electrolytes7Hexagonal boron nitride-assisted fabrication of lithium-rich antiperovskite superionic conductor1Ab-initio study on structural, electronic, and anisotropic elastic properties of B-doped CdCRh3 compound with different concentrations2Defect engineering for tailoring lithium-ion conduction in layered antiperovskite Li₇O₂Br₃ solid-state electrolytes using a machine-learning potential0Amorphous poly(ethylene oxide) cooperating with Li3OCl to construct bicontinuous channels for high-stability solid electrolytes3Li-ion conductivity of thin-film antiperovskite solid electrolytes during and after pulsed laser deposition0Unraveling defect-mediated ion transport behavior in anti-perovskite solid-state electrolytes via machine learning molecular dynamics simulations1Dynamic Li‐S Coordination Boosted Superionic Conduction in Cubic LiBS 2 Solid Electrolyte0Ferroelectric and ferroionic multifunctional quantum sensors: Incursion into applications4Collective anion rotation enabled superionic conduction in cubic Li imide1Low-dimensional ruddlesden-popper anti-perovskites: a promising platform for flexible and high-performance solid-state batteries0Sulfur-Doped Li 2 OHCl Antiperovskite Electrolyte for Stabilizing the Solid Electrolyte Interphase in Solid-State Lithium-Metal Batteries0Engineering extreme high energy density lithium metal batteries (>500Wh kg-1) for electrification of society1Physicochemical origins of interfacial ion transport in antiperovskite solid electrolytes0Coupled Antisite/Interstitial Li Defects Regulate Lithium Migration in Li5AlO4 Antifluorite Oxide0Effect of Mg doping and dopant-vacancy arrangement on the structural stability, electronic structure, and Li-ion migration of anti-perovskite Li3ClO: A first-principles study0

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  37. Antiperovskite crystal growth

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  50. Bridging the immiscibility of an all-fluoride fire extinguishant with highly-fluorinated electrolytes toward safe sodium metal batteries

    Energy & Environmental Science · 2020-01-01

    Xueying Zheng, Zhen‐Yi Gu, Xuyang Liu, Zhongqiang Wang, Jiayun Wen, Xing‐Long Wu, Wei Hua Luo, Yunhui Huang

    Read original paper ↗ ·
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