Understanding the electrochemical properties of Mg-doped Li<sub>2</sub>MnO<sub>3</sub>: first-principles calculations-Reference-Cited by-同舟云学术

Understanding the electrochemical properties of Mg-doped Li₂MnO₃: first-principles calculations

Published:2024 Issue:27 Volume:26 Page:18776-18787
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zeng Ziquan¹,Wang Jianchuan¹^ORCID,Zhang Shiwei²^ORCID,Han Bo¹,Dang Feng³^ORCID,Li Songlin¹,Du Yong¹

Affiliation:

1. State Key Laboratory of Powder Metallurgy, Central South University, 410083, Changsha, China

2. College of Energy and Electrical Engineering, Qinghai University, 810016, Xining, China

3. Key Laboratory for Liquid–Solid Structure Evolution and Processing of Materials (Ministry of Education), Shandong University, 250061, Jinan, China

Abstract

First-principles calculations have been used to reveal the effect of Mg doping on the atomic and electronic structures, charge compensation for Li extraction, cell voltage, lattice oxygen stability and Li diffusion in Li2MnO3.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01733A

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