On the origin of non-monotonic variation of the lattice parameters of LiNi1/3Co1/3Mn1/3O2 with lithiation/delithiation: a first-principles study-Reference-Cited by-同舟云学术

On the origin of non-monotonic variation of the lattice parameters of LiNi1/3Co1/3Mn1/3O2 with lithiation/delithiation: a first-principles study

Published:2020 Issue:27 Volume:8 Page:13832-13841
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Kuo Liang-Yin¹²³⁴⁵^ORCID,Guillon Olivier⁵⁶⁷⁸⁴,Kaghazchi Payam⁵⁶⁷⁸⁴^ORCID

Affiliation:

1. Physikalische und Theoretische Chemie

2. Freie Universität Berlin

3. D-14195 Berlin

4. Germany

5. Forschungszentrum Jülich GmbH

6. Institute of Energy and Climate Research

7. Materials Synthesis and Processing (IEK-1)

8. Jülich

Abstract

The non-monotonic variation of the lattice parameters of LixNi_1/3Co_1/3Mn_1/3O₂ during delithiation/lithiation is simulated and explained by using an approach combining an extensive set of Coulomb energy and DFT calculations.

Funder

Bundesministerium für Bildung und Forschung

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/2020/TA/D0TA02319A

Reference58 articles.

1. Issues and challenges facing rechargeable lithium batteries

2. Before Li Ion Batteries

3. Li-ion battery materials: present and future

4. LiCoO2Degradation Behavior in the High-Voltage Phase Transition Region and Improved Reversibility with Surface Coating

5. Structural Stability of LiNiO2 Cycled above 4.2 V

Cited by 11 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Interpretable Machine Learning To Accelerate the Analysis of Doping Effect on Li/Ni Exchange in Ni-Rich Layered Oxide Cathodes;The Journal of Physical Chemistry Letters;2024-02-08

2. Doping‐Induced Surface and Grain Boundary Effects in Ni‐Rich Layered Cathode Materials;Small;2024-01-23

3. Optimal facet assembly of multi-transition metal layered cathodes toward superior Li-ion kinetics and structural stability;Energy & Environmental Science;2024

4. Improved Mechanical Characterization of LiCoO2 Cathode Material by Ab-Initio Calculations Using Density Functional Theory;Bulletin of the Chemical Society of Japan;2023-04-21

5. High entropy fluorides as conversion cathodes with tailorable electrochemical performance;Journal of Energy Chemistry;2022-09