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Theoretical and Computational Chemistry

Working Paper

The stability and redox mechanisms of Ni-rich NMC cathodes: Insights from first-principles many-body calculations

Hrishit Banerjee, Clare P. Grey, Andrew J. Morris

Version 1 posted 29 March 2024

458

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Energy

Working Paper

Onset potential for electrolyte oxidation and Ni-rich cathode degradation in lithium-ion batteries

Wesley M. Dose, Weiqun Li, Israel Temprano, Christopher A. O'Keefe, B. Layla Mehdi, Michael F. L. De Volder, Clare P. Grey

Version 1 posted 31 May 2022

571

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Energy

Working Paper

Accessing polyanionic redox in high voltage Li-rich thiophosphates

Pezhman Zarabadi-Poor, Jungwoo Lim, Xuefei Wang, Joshua D Bocarsly, Luke M Daniels, Ioanna M Pateli, Ruiyong Chen, John B Claridge, Clare P Grey, Benjamin J Morgan, Laurence J Hardwick, Matthew J Rosseinsky, M Saiful Islam

Version 1 posted 21 February 2023

1,134

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2

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Materials Chemistry

Working Paper

Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction

Annalena R. Genreith-Schriever, Alexandra Alexiu, George S. Phillips, Chloe S. Coates, Liam A. V. Nagle-Cocco, Joshua D. Bocarsly, Farheen N. Sayed, Siân E. Dutton, Clare P. Grey

Version 1 posted 13 December 2023

626

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2

Citations

Energy

Working Paper

Structural Evolution of Layered Manganese Oxysulfides during Reversible Electrochemical Lithium Insertion and Copper Extrusion

Sunita Dey, Dongli Zeng, Paul Adamson, Jordi Cabana, Sylvio Indris, Jingyu Lu, Simon J. Clarke, Clare P. Grey

Version 1 posted 18 January 2021

250

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Analytical Chemistry

Working Paper

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Gunwoo Kim, Jeongjae Lee, Tao Liu, Clare P. Grey

Version 1 posted 18 January 2021

648

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Materials Science

Working Paper

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

Matthew Cliffe, Evan Keyzer, Andrew Bond, Maxwell A. Astle, Clare P. Grey

Version 1 posted 02 March 2020

627

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Inorganic Chemistry

Working Paper

Direct Imaging of Correlated Defect Nanodomains in a Metal-Organic Framework

Duncan Johnstone, Francesca Firth, Clare P. Grey, Paul A. Midgley, Matthew Cliffe, Sean M. Collins

Version 1 posted 25 March 2020

672

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Inorganic Chemistry

Working Paper

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2

Michael Jones, Philip J. Reeves, Ieuan D. Seymour, Matthew J. Cliffe, Siân E. Dutton, Clare P. Grey

Version 1 posted 04 June 2019

683

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Materials Science

Working Paper

Screening and characterization of ternary oxides for high temperature carbon capture

Michael Gaultois, Matthew T Dunstan, Adam W Bateson, Martin Chan, Clare P Grey

Version 2 posted 13 March 2018

1,116

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Refine Search

36 results in Clare P. Grey in Authors: Clare P. Grey

The stability and redox mechanisms of Ni-rich NMC cathodes: Insights from first-principles many-body calculations

Onset potential for electrolyte oxidation and Ni-rich cathode degradation in lithium-ion batteries

Accessing polyanionic redox in high voltage Li-rich thiophosphates

Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction

Structural Evolution of Layered Manganese Oxysulfides during Reversible Electrochemical Lithium Insertion and Copper Extrusion

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

Direct Imaging of Correlated Defect Nanodomains in a Metal-Organic Framework

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2

Screening and characterization of ternary oxides for high temperature carbon capture

36 results in Authors: Clare P. Grey