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A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries
Recent experimental study shows that the pre-lithiated MoS(2) monolayer exhibits an enhanced electrochemical performance, coulombic efficiency of which is 26% higher than the pristine MoS(2) based anode. The underlying mechanism of such significant enhancement, however, has not yet been addressed. B...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7181875/ https://www.ncbi.nlm.nih.gov/pubmed/32327695 http://dx.doi.org/10.1038/s41598-020-63743-9 |
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author | Liu, Tingfeng Jin, Zhong Liu, Dong-Xin Du, Chunmiao Wang, Lu Lin, Haiping Li, Youyong |
author_facet | Liu, Tingfeng Jin, Zhong Liu, Dong-Xin Du, Chunmiao Wang, Lu Lin, Haiping Li, Youyong |
author_sort | Liu, Tingfeng |
collection | PubMed |
description | Recent experimental study shows that the pre-lithiated MoS(2) monolayer exhibits an enhanced electrochemical performance, coulombic efficiency of which is 26% higher than the pristine MoS(2) based anode. The underlying mechanism of such significant enhancement, however, has not yet been addressed. By means of density functional theory (DFT) calculations, we systematically investigated the adsorption and diffusion behavior of lithium (Li) atoms on the MS(2) (M = Mo, W, V) monolayers. On the pre-lithiated MS(2) monolayers, the adsorption energy of extra Li ions are not significantly changed, implying the feasibility of multilayer adsorption. Of importance, the Li diffusion barriers on pre-lithiated MS(2) are negligibly small because of the charge accumulation between the diffusing Li ions and the pre-lithiating Li layer. Correspondingly, we report that the pre-lithiation should be a general treatment which can be employed on many transition-metal di-chalcogenides to improve their storage capacities and charge-discharge performance in Li ion batteries. In addition, we propose that the pre-lithiated VS(2) may serve as an outstanding anode material in LIBs. |
format | Online Article Text |
id | pubmed-7181875 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-71818752020-04-29 A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries Liu, Tingfeng Jin, Zhong Liu, Dong-Xin Du, Chunmiao Wang, Lu Lin, Haiping Li, Youyong Sci Rep Article Recent experimental study shows that the pre-lithiated MoS(2) monolayer exhibits an enhanced electrochemical performance, coulombic efficiency of which is 26% higher than the pristine MoS(2) based anode. The underlying mechanism of such significant enhancement, however, has not yet been addressed. By means of density functional theory (DFT) calculations, we systematically investigated the adsorption and diffusion behavior of lithium (Li) atoms on the MS(2) (M = Mo, W, V) monolayers. On the pre-lithiated MS(2) monolayers, the adsorption energy of extra Li ions are not significantly changed, implying the feasibility of multilayer adsorption. Of importance, the Li diffusion barriers on pre-lithiated MS(2) are negligibly small because of the charge accumulation between the diffusing Li ions and the pre-lithiating Li layer. Correspondingly, we report that the pre-lithiation should be a general treatment which can be employed on many transition-metal di-chalcogenides to improve their storage capacities and charge-discharge performance in Li ion batteries. In addition, we propose that the pre-lithiated VS(2) may serve as an outstanding anode material in LIBs. Nature Publishing Group UK 2020-04-23 /pmc/articles/PMC7181875/ /pubmed/32327695 http://dx.doi.org/10.1038/s41598-020-63743-9 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Liu, Tingfeng Jin, Zhong Liu, Dong-Xin Du, Chunmiao Wang, Lu Lin, Haiping Li, Youyong A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries |
title | A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries |
title_full | A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries |
title_fullStr | A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries |
title_full_unstemmed | A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries |
title_short | A density functional theory study of high-performance pre-lithiated MS(2) (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries |
title_sort | density functional theory study of high-performance pre-lithiated ms(2) (m = mo, w, v) monolayers as the anode material of lithium ion batteries |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7181875/ https://www.ncbi.nlm.nih.gov/pubmed/32327695 http://dx.doi.org/10.1038/s41598-020-63743-9 |
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