Transition Metal Layer Substitution in Mo2CS2 MXene for Improving Li Ion Surface Kinetics

Konstantina A. Papadopoulou, Stavros Christopoulos

Research output: Contribution to journalArticlepeer-review

Abstract

We study the adsorption and mobility of a Li ion on the surface of the Mo2CS2 MXene by means of Density Functional Theory. We find that by substituting the Mo atoms of the upper MXene layer with V the mobility of the Li ion can be improved up to 95% while the material retains its metallic character. This fact indicates that MoVCS2 is a promising candidate for anode electrode in Li-ion batteries, where the materials need to be conductive and the Li ion needs to have a small migration barrier.
Original languageEnglish
Pages (from-to)22992-22997
Number of pages6
JournalACS Omega
Volume8
Issue number25
Early online date14 Jun 2023
DOIs
Publication statusPublished - 27 Jun 2023

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