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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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
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author Papadopoulou, Konstantina A.
G. Christopoulos, Stavros-Richard
author_facet Papadopoulou, Konstantina A.
G. Christopoulos, Stavros-Richard
author_sort Papadopoulou, Konstantina A.
collection PubMed
description [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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spelling pubmed-103085112023-06-30 Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics Papadopoulou, Konstantina A. G. Christopoulos, Stavros-Richard ACS Omega [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. American Chemical Society 2023-06-14 /pmc/articles/PMC10308511/ /pubmed/37396219 http://dx.doi.org/10.1021/acsomega.3c02080 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Papadopoulou, Konstantina A.
G. Christopoulos, Stavros-Richard
Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics
title Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics
title_full Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics
title_fullStr Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics
title_full_unstemmed Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics
title_short Transition Metal Layer Substitution in Mo(2)CS(2) MXene for Improving Li Ion Surface Kinetics
title_sort transition metal layer substitution in mo(2)cs(2) mxene for improving li ion surface kinetics
url 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
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