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RESEARCH PAPER · Journal of the American Chemical Society · 2019

Cation Disorder and Lithium Insertion Mechanism of Wadsley–Roth Crystallographic Shear Phases from First Principles

Can P. Koçer, Kent J. Griffith, Clare P. Grey, Andrew J. Morris

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Cation Disorder and Lithium Insertion Mechanism of Wadsley–Roth Crystallographic Shear Phases from First PrinciplesOriginalSuperionic Lithium Intercalation through 2 nm x 2 nm Columns in the Crystallographic Shear Phase Nb18W8O690Understanding the role of crystallographic shear on the electrochemical behavior of niobium oxyfluorides20Superionic Lithium Intercalation through 2 × 2 nm 2 Columns in the Crystallographic Shear Phase Nb 18 W 8 O 6962Lithium Diffusion in Niobium Tungsten Oxide Shear Structures100Niobium-based oxide anodes toward fast and safe energy storage: a review95Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O2585Entropy Stabilization of TiO2–Nb2O5 Wadsley–Roth Shear Phases and Their Prospects for Lithium-Ion Battery Anode Materials67High-Capacity Li+ Storage through Multielectron Redox in the Fast-Charging Wadsley–Roth Phase (W0.2V0.8)3O725Titanium Niobium Oxide: From Discovery to Application in Fast-Charging Lithium-Ion Batteries186Fast lithium-ion conductivity in the ‘empty-perovskite’ n = 2 Ruddlesden–Popper-type oxysulphide Y 2 Ti 2 S 2 O 514First-principles Study on Nanoscale Tungsten Oxide: a Review8Rod-like Nb14Mo3O44 nanoparticles fabricated by a facile solvothermal method as novel anode for lithium-ion batteries23A hierarchical Ti2Nb10O29 composite electrode for high-power lithium-ion batteries and capacitors119Atomic resolution imaging of cation ordering in niobium–tungsten complex oxides20Lithium‐Ion and Sodium‐Ion Hybrid Capacitors: From Insertion‐Type Materials Design to Devices Construction175Développement d’électrodes négatives à base d’oxydes mixtes de Titane et de Niobium pour accumulateurs Li-Ion0Wadsley–Roth Crystallographic Shear Structure Niobium‐Based Oxides: Promising Anode Materials for High‐Safety Lithium‐Ion Batteries156Shear Pleasure: The Structure, Formation, and Thermodynamics of Crystallographic Shear Phases25Accelerated Design of Battery Materials Interfaces by Embedded‐Atom‐Inspired Bond Valence Sum Forcefields7Cation mixing in Wadsley-Roth phase anode of lithium-ion battery improves cycling stability and fast Li+ storage35FeNb11O29, anode material for high-power lithium-ion batteries: Pseudocapacitance and symmetrisation unravelled with advanced electrochemical and in situ/operando techniques31Atomic-resolution STEM-EDS studies of cation ordering in Ti-Nb oxide crystals11Role of Electronic Structure in Li Ordering and Chemical Strain in the Fast Charging Wadsley–Roth Phase PNb9O2530Insight into the effects of dislocations in nanoscale titanium niobium oxide (Ti2Nb14O39) anode for boosting lithium-ion storage30A niobium oxide with a shear structure and planar defects for high-power lithium ion batteries139Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb 9 O2522Rational Design and Synthesis of Nickel Niobium Oxide with High‐Rate Capability and Cycling Stability in a Wide Temperature Range68Structural Insights into the Lithium Ion Storage Behaviors of Niobium Tungsten Double Oxides47The Complex Crystal Chemistry of Niobium Tungsten Oxides63Fast and extensive intercalation chemistry in Wadsley-Roth phase based high-capacity electrodes18Spectroscopic Techniques and DFT Calculations to Highlight the Effect of Fe3+ on the Properties of FeNb11O29, Anode Material for Lithium-Ion Batteries8Superior Volumetric Capability Dual‐Ion Batteries Enabled by A Microsize Niobium Tungsten Oxide Anode31Metal–Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo 3 O 825Impact of Structural Deformations on the Performance of Li-Ion Insertion Hosts14Triple Conductive Wiring by Electron Doping, Chelation Coating and Electrochemical Conversion in Fluffy Nb2O5 Anodes for Fast‐Charging Li‐Ion Batteries65Insight into the Fast‐Rechargeability of a Novel Mo1.5W1.5Nb14O44 Anode Material for High‐Performance Lithium‐Ion Batteries78Optimization of Electrode and Cell Design for Ultrafast-Charging Lithium-Ion Batteries Based on Molybdenum Niobium Oxide Anodes24Operando monitoring of single-particle kinetic state-of-charge heterogeneities and cracking in high-rate Li-ion anodes102Electrical energy storage materials and devices for zero net energy buildings and clean transportation0Intercalation Hosts for Multivalent‐Ion Batteries25Recent advances in and perspectives on pseudocapacitive materials for Supercapacitors–A review326A V-doped W 3 Nb 14 O 44 anode in a Wadsley–Roth structure for ultra-fast lithium-ion half/full batteries2High Performance Pt/Nb2w3o14 Catalyst for Glycerol Valorization to 1,3-Propanediol0Recent developments in Nb‐based oxides with crystallographic shear structures as anode materials for high‐rate lithium‐ion energy storage33Structural and electrochemical insights into novel Wadsley Roth Nb 7 Ti 1.5 Mo 1.5 O 25 and Ta 7 Ti 1.5 Mo 1.5 O 25 anodes for Li-ion battery application8Structure–Property Relationships in High-Rate Anode Materials Based on Niobium Tungsten Oxide Shear Structures26Facile synthesis of urchin-like MoNb12O33 microspheres with a superior performance as an anode material for lithium-ion half/full batteries12Protecting groups in insertion chemistry: Site-selective positioning of lithium ions in intercalation hosts14Hexagonal Tungsten Bronze H0.25Cs0.25Nb2.5W2.5O14 as a Negative Electrode Material for Li-Ion Batteries5Computational Design of Cation-Disordered Li 3 Ta 2 O 5 with Fast Ion Diffusion Dynamics and Rich Redox Chemistry for a High-Rate Li-Ion Battery Anode Material7Reversible Electrochemical Lithium Cycling in a Vanadium(IV)- and Niobium(V)-Based Wadsley–Roth Phase7Parameterization and modeling protocols for ultra-fast charging Wadsley-Roth lithium-ion batteries from coin to pouch cells6Effect of Synthetic Conditions on the Structure and Properties of Nb14W3O44 Anode for Lithium‐Ion Batteries7Arranging cation mixing and charge compensation of TiNb 2 O 7 with W 6+ doping for high lithium storage performance52Operando Raman and DFT Analysis of (De)lithiation in Fast-Charging, Shear-Phase H-Nb2O528Synthesis and Characterization of W-Nb Oxides (WO3-Nb2O5) for Large-Volumetric-Capacity Negative Electrodes6Rapid and Reversible Lithium Insertion in the Wadsley–Roth-Derived Phase NaNb13O3320Pt‐Loaded Nb─W Metal Composite Oxide for Selective Cleavage of Secondary C─O Bonds11On the Interplay between Size and Disorder in Suppressing Intercalation‐Induced Phase Transitions in Pseudocapacitive Nanostructured MoS 226Insight into the Effect of Cu2+ Doping on CuxNb2–xO5–3/2x for High-Power Lithium-Ion Batteries18Chemical and Structural Factors Affecting the Stability of Wadsley–Roth Block Phases18Toward higher-power Li-ion batteries: Unravelling kinetics and thermodynamics of MoNb12O33 vs. NMC62228Downsizing FeNb11O29 anode material through ultrafast solid-state microwave-assisted synthesis for enhanced electrochemical performance11Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li x TiNb 2 O 7 Electrode Material20Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator31Designing low-strain cathode materials for long-life all-solid-state batteries18High-power recycling: upcycling to the next generation of high-power anodes for Li-ion battery applications12Tailoring the Wadsley–Roth crystallographic shear structures for high-power lithium-ion batteries63Unlocking the potential of open-tunnel oxides: DFT-guided design and machine learning-enhanced discovery for next-generation industry-scale battery technologies7Electro-Chemo-Mechanical Modeling of Multiscale Active Materials for Next-Generation Energy Storage: Opportunities and Challenges4Structural Distortion in the Wadsley‐Roth Niobium Molybdenum Oxide Phase Triggering Extraordinarily Stable Battery Performance3Structural Distortion in the Wadsley‐Roth Niobium Molybdenum Oxide Phase Triggering Extraordinarily Stable Battery Performance26W7Nb4O31 Nanorods with a Mixed Crystal Structure: A Very Fast‐ and Stable‐Charging Anode Material for Aqueous Lithium‐Ion Batteries10High performance Pt/Nb2W3O14 catalyst for glycerol valorization to 1,3-propanediol9Lithiation kinetics and performance of Nb18Mo16O93 anode materials based on tetragonal tungsten-bronze structures4Redox Mechanisms upon the Lithiation of Wadsley–Roth Phases10Theoretical approaches to study degradation in Li-ion battery cathodes: Crucial role of exchange and correlation17Electrode and Electrolyte Design Strategies Toward Fast‐Charging Lithium‐Ion Batteries59Comparison of Lithium Diffusion in Isostructural Ta12MoO33 and Nb12MoO33: Experimental and Computational Insights from Single Crystals16Nanotechnology-Based Lithium-Ion Battery Energy Storage Systems63Exploring Niobium oxide-based materials for fast-charging lithium-ion anodes: Insights from structure to property19Enhancing electrochemical properties of PNb9O25 anodes at elevated temperature via surface modification by nitrogen-doped carbon5Reducing Lithium‐Diffusion Barrier on the Wadsley–Roth Crystallographic Shear Plane via Low‐Valent Cation Doping for Ultrahigh Power Lithium‐Ion Batteries20In situ electrochemical impedance spectroscopy monitoring of the high-temperature double-discharge mechanism of Nb12WO33 cathode material for long-life thermal batteries12Capacity-weighted figures-of-merit for battery transport metrics8Tailored TiNb2O7 Particle Size, Defects, and Crystallinity Accelerate Lithiation12Enhancement in the performance of Nb 14 W 3 O 44 high power anodes through P doping in the tetrahedral sites1Extreme Defect Tolerance for Electrochemical Intercalation in Wadsley–Roth Structures Demonstrated by Metastable NaNb 7 O 184Intrinsic Structures and Electrochemical Properties of Floating Zone Grown Nb12WO33 and Nb14W3O44 Single Crystals3Fast Charging from Low Li-Ion Migration Barriers in Wadsley–Roth NaNb7O18 Anodes3In-depth insight into the effects of oxygen vacancies on the excellent Li+-storage performances of Cu2Nb34O87-x/N-doped carbon composite9Investigating Lithium Ordering and Electronic Evolutions in Wadsley–Roth Phases8Visualizing Synergetic Cation‐Specific Distortion of Oxygen Polyhedra in High‐Rate Mo3Nb2O14 Anode4Improving the fast-charging capability of NbWO-based Li-ion batteries32Dislocation-engineered MoNb12-xVxO33 for ultra-fast and stable lithium storage at low temperature0High-entropy-doping effect in a rapid-charging Nb2O5 lithium-ion battery negative electrode78On the Structural Origin of Fast Li-Ion Cycling in Tetragonal Bronze-Type Nb8W9O472A partially disordered crystallographic shear block structure as fast-charging negative electrode material for lithium-ion batteries15Synergistic Effects of Entropy Tuning in Niobium‐Based Oxide Anode for Fast‐Charging Lithium‐Ion Batteries8Combined Experimental and Computational Analysis of Lithium Diffusion in Isostructural Pair VNb9O25 and VTa9O254Metallicity, Atomic Disorder, and Li-Ion Storage in Fast-Charging Anodes4Lattice‐Prestressed Niobium Tungsten Oxide Enables Near‐Zero Volume Change and Ultrafast Lithium Storage8Mathematical statistical analysis between crystal structure and “fast-charging” behavior of niobium tungsten oxides anodes for lithium-ion batteries2Niobium–Tungsten Oxides for Ultralow‐Temperature Lithium‐Ion Batteries Operation at −60 °C2Structural Phase Transitions and Magnetic Characterization of Ba 2 GdNbO 6 for Low-Temperature Magnetocaloric Refrigeration5Computational Screening and Experimental Validation of Promising Wadsley-Roth Niobates2Linking battery electrode science with correlated and quantum materials0Ion-dependent electrochemical behavior in shear-structured tungsten oxides2Unlocking Scalable Manufacturing of Electrochromic Windows: Wadsley‐Roth TiNb 2 O 7 Films with Open Shear Channels for Intelligent Photo‐Thermal Management2DFT reveals why Mo substitution enables multi-electron redox in Wadsley–Roth Mo x W 1− x Nb 12 O 330Insights from Entropic Potential Measurements on Lithium Ordering in Wadsley-Roth Phases0Role of Wadsley Defects and Cation Disorder to Enhance MoNb 12 O 33 Diffusion1Crystal Engineering: Breaking “Fast-Charging” Limit of Anode Materials in Lithium-Ion Batteries7Niobium Tungsten Oxides as Anodes for High-Power and Low-Temperature Li-Ion Batteries1Synchronous Enhancement of Ion and Electron Transport in Ce-Doped VNb 9 O 25 toward Superior Electrochromic Performance0Synergy in multiphase Nb-W-Ni-O anodes for Li-ion batteries1In situ electrochemical impedance spectroscopy monitoring of high-temperature intercalation and conversion coexistence mechanisms in Nb14W3O44 cathode materials for high-capacity thermal batteries0Wadsley–Roth Phase V 2 Nb 10 O 29 as a High-Power Lithium-Ion Battery Anode2Mo 0.92 TiTa 8.08 O 25 : Structural, Electrochemical, and Computational Investigation as the Anode for Lithium-Ion Batteries1Precise Phase Architecturing through Nb14W3O44/Nb6.7W10.3O47 Heterostructures Unlocks Fast-Charging Lithium-Ion Batteries with Superior Kinetics0Elimination of the lithiated rutile impurity phase to deliver higher-quality directly recycled TiNb2O7 anodes0

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  1. Superionic Lithium Intercalation through 2 nm x 2 nm Columns in the Crystallographic Shear Phase Nb18W8O69

    ChemRxiv · 2019-12-02

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  2. Understanding the role of crystallographic shear on the electrochemical behavior of niobium oxyfluorides

    Journal of Materials Chemistry A · 2020-01-01

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  3. Superionic Lithium Intercalation through 2 × 2 nm 2 Columns in the Crystallographic Shear Phase Nb 18 W 8 O 69

    Chemistry of Materials · 2020-04-20

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  4. Lithium Diffusion in Niobium Tungsten Oxide Shear Structures

    Chemistry of Materials · 2020-04-26

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  5. Niobium-based oxide anodes toward fast and safe energy storage: a review

    Materials Today Nano · 2020-04-29

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  6. Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25

    Chemistry of Materials · 2020-05-13

    Molleigh B. Preefer, Muna Saber, Qiulong Wei, Nicholas H. Bashian, Joshua D. Bocarsly, William Zhang, Glenn Lee, JoAnna Milam-Guerrero, Erica S. Howard, Rebecca C. Vincent, Brent C. Melot, Anton Van der Ven, Ram Seshadri, Bruce Dunn

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  7. Entropy Stabilization of TiO2–Nb2O5 Wadsley–Roth Shear Phases and Their Prospects for Lithium-Ion Battery Anode Materials

    Chemistry of Materials · 2020-05-29

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  8. High-Capacity Li+ Storage through Multielectron Redox in the Fast-Charging Wadsley–Roth Phase (W0.2V0.8)3O7

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  9. Titanium Niobium Oxide: From Discovery to Application in Fast-Charging Lithium-Ion Batteries

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  10. Fast lithium-ion conductivity in the ‘empty-perovskite’ n = 2 Ruddlesden–Popper-type oxysulphide Y 2 Ti 2 S 2 O 5

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  11. First-principles Study on Nanoscale Tungsten Oxide: a Review

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  12. Rod-like Nb14Mo3O44 nanoparticles fabricated by a facile solvothermal method as novel anode for lithium-ion batteries

    Journal of Alloys and Compounds · 2021-01-13

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  13. A hierarchical Ti2Nb10O29 composite electrode for high-power lithium-ion batteries and capacitors

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  14. Atomic resolution imaging of cation ordering in niobium–tungsten complex oxides

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  15. Lithium‐Ion and Sodium‐Ion Hybrid Capacitors: From Insertion‐Type Materials Design to Devices Construction

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  16. Développement d’électrodes négatives à base d’oxydes mixtes de Titane et de Niobium pour accumulateurs Li-Ion

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  17. Wadsley–Roth Crystallographic Shear Structure Niobium‐Based Oxides: Promising Anode Materials for High‐Safety Lithium‐Ion Batteries

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  18. Shear Pleasure: The Structure, Formation, and Thermodynamics of Crystallographic Shear Phases

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  19. Accelerated Design of Battery Materials Interfaces by Embedded‐Atom‐Inspired Bond Valence Sum Forcefields

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  20. Cation mixing in Wadsley-Roth phase anode of lithium-ion battery improves cycling stability and fast Li+ storage

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  21. FeNb11O29, anode material for high-power lithium-ion batteries: Pseudocapacitance and symmetrisation unravelled with advanced electrochemical and in situ/operando techniques

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  22. Atomic-resolution STEM-EDS studies of cation ordering in Ti-Nb oxide crystals

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  23. Role of Electronic Structure in Li Ordering and Chemical Strain in the Fast Charging Wadsley–Roth Phase PNb9O25

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  24. Insight into the effects of dislocations in nanoscale titanium niobium oxide (Ti2Nb14O39) anode for boosting lithium-ion storage

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  25. A niobium oxide with a shear structure and planar defects for high-power lithium ion batteries

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  26. Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb 9 O25

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  27. Rational Design and Synthesis of Nickel Niobium Oxide with High‐Rate Capability and Cycling Stability in a Wide Temperature Range

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  28. Structural Insights into the Lithium Ion Storage Behaviors of Niobium Tungsten Double Oxides

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  29. The Complex Crystal Chemistry of Niobium Tungsten Oxides

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  30. Fast and extensive intercalation chemistry in Wadsley-Roth phase based high-capacity electrodes

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  31. Spectroscopic Techniques and DFT Calculations to Highlight the Effect of Fe3+ on the Properties of FeNb11O29, Anode Material for Lithium-Ion Batteries

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  32. Superior Volumetric Capability Dual‐Ion Batteries Enabled by A Microsize Niobium Tungsten Oxide Anode

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  33. Metal–Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo 3 O 8

    Journal of the American Chemical Society · 2022-03-25

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  34. Impact of Structural Deformations on the Performance of Li-Ion Insertion Hosts

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  35. Triple Conductive Wiring by Electron Doping, Chelation Coating and Electrochemical Conversion in Fluffy Nb2O5 Anodes for Fast‐Charging Li‐Ion Batteries

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  36. Insight into the Fast‐Rechargeability of a Novel Mo1.5W1.5Nb14O44 Anode Material for High‐Performance Lithium‐Ion Batteries

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  37. Optimization of Electrode and Cell Design for Ultrafast-Charging Lithium-Ion Batteries Based on Molybdenum Niobium Oxide Anodes

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  38. Operando monitoring of single-particle kinetic state-of-charge heterogeneities and cracking in high-rate Li-ion anodes

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  39. Electrical energy storage materials and devices for zero net energy buildings and clean transportation

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  40. Intercalation Hosts for Multivalent‐Ion Batteries

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  41. Recent advances in and perspectives on pseudocapacitive materials for Supercapacitors–A review

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  42. A V-doped W 3 Nb 14 O 44 anode in a Wadsley–Roth structure for ultra-fast lithium-ion half/full batteries

    New Journal of Chemistry · 2023-01-01

    Qiushi Cheng, Jiayu Chen, Jun Fu Zhao, Fa‐tang Li

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  43. High Performance Pt/Nb2w3o14 Catalyst for Glycerol Valorization to 1,3-Propanediol

    SSRN Electronic Journal · 2023-01-01

    Jinghu Chen, Mingming Wang, Shude Zhang, Yaju Wang, Jingfeng Hua, Xiangtong Meng, Qineng Xia, Jieshan Qiu, Shaomin Liu

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  44. Recent developments in Nb‐based oxides with crystallographic shear structures as anode materials for high‐rate lithium‐ion energy storage

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    Yanchen Liu, Patrícia A. Russo, Luciano A. Montoro, Nicola Pinna

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  45. Structural and electrochemical insights into novel Wadsley Roth Nb 7 Ti 1.5 Mo 1.5 O 25 and Ta 7 Ti 1.5 Mo 1.5 O 25 anodes for Li-ion battery application

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  46. Structure–Property Relationships in High-Rate Anode Materials Based on Niobium Tungsten Oxide Shear Structures

    ACS Applied Energy Materials · 2023-01-13

    Luke D. Salzer, Brian Diamond, Kelly Nieto, R. Colby Evans, Amy L. Prieto, Justin B. Sambur

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  47. Facile synthesis of urchin-like MoNb12O33 microspheres with a superior performance as an anode material for lithium-ion half/full batteries

    Journal of Alloys and Compounds · 2023-01-23

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