Computational screening of functionalized MXenes to catalyze the solid and non-solid conversion reactions in cathodes of lithium–sulfur batteries-Reference-Cited by-同舟云学术

Computational screening of functionalized MXenes to catalyze the solid and non-solid conversion reactions in cathodes of lithium–sulfur batteries

Published:2022 Issue:15 Volume:24 Page:8913-8922
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Lirong¹,Zhang Wenhui¹,Ma Xinzhi¹^ORCID,Zhang Xitian¹^ORCID,Wen Jing¹^ORCID

Affiliation:

1. Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, P. R. China

Abstract

Using density functional theory calculations, we proposed a procedure to screen catalytic hosts for solid and non-solid reactions of Li2S by employing the available functionalized Ti3C2T2 MXenes (T = H, O, F, S, Cl, Se, Te, Br, OH, and NH).

Funder

National Natural Science Foundation of China

Natural Science Foundation of Heilongjiang Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05666B

Reference66 articles.

1. Rechargeable Lithium–Sulfur Batteries

2. Adsorption‐Catalysis Design in the Lithium‐Sulfur Battery