Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics

[Image: see text] We study the adsorption and mobility of a Li ion on the surface of the Mo(2)CS(2) 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 i...

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Detalles Bibliográficos
Autores principales: Papadopoulou, Konstantina A., G. Christopoulos, Stavros-Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10308511/
https://www.ncbi.nlm.nih.gov/pubmed/37396219
http://dx.doi.org/10.1021/acsomega.3c02080
Descripción
Sumario:[Image: see text] We study the adsorption and mobility of a Li ion on the surface of the Mo(2)CS(2) 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 MoVCS(2) 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.

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