Origin of performance degradation in high-delithiation LixCoO2: insights from direct atomic simulations using global neural network potentials-Reference-Cited by-同舟云学术

Origin of performance degradation in high-delithiation Li_xCoO₂: insights from direct atomic simulations using global neural network potentials

Published:2023 Issue:10 Volume:11 Page:5370-5379
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Zhang Pan¹²,Shang Cheng²³^ORCID,Liu Zhipan²³^ORCID,Yang Ji-Hui¹²^ORCID,Gong Xin-Gao¹²

Affiliation:

1. Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, Department of Physics, Fudan University, Shanghai 200433, China

2. Shanghai Qi Zhi Institute, Shanghai 200232, China

3. Key Laboratory for Computational Physical Sciences (MOE), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China

Abstract

Combining the stochastic surface walking, global neural network potential and molecular dynamics methods, the atomic origins of capacity degradations and safety issues in highly delithiated LixCoO2 are revealed.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D2TA09633A

Reference64 articles.

1. Narrowing the Gap between Theoretical and Practical Capacities in Li‐Ion Layered Oxide Cathode Materials

2. Critical Role of Cations in Lithium Sites on Extended Electrochemical Reversibility of Co-Rich Layered Oxide

3. Origins of capacity and voltage fading of LiCoO2 upon high voltage cycling

4. An Overview on the Advances of LiCoO 2 Cathodes for Lithium‐Ion Batteries

5. Compositionally and structurally redesigned high-energy Ni-rich layered cathode for next-generation lithium batteries

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