Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)

First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS(2). Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS(2) over the 1H phase through adsorption of Na atoms. The type of...

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Detalles Bibliográficos
Autores principales: He, Hai, Lu, Pengfei, Wu, Liyuan, Zhang, Chunfang, Song, Yuxin, Guan, Pengfei, Wang, Shumin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2016
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4945536/
https://www.ncbi.nlm.nih.gov/pubmed/27416903
http://dx.doi.org/10.1186/s11671-016-1550-2
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author He, Hai
Lu, Pengfei
Wu, Liyuan
Zhang, Chunfang
Song, Yuxin
Guan, Pengfei
Wang, Shumin
author_facet He, Hai
Lu, Pengfei
Wu, Liyuan
Zhang, Chunfang
Song, Yuxin
Guan, Pengfei
Wang, Shumin
author_sort He, Hai
collection PubMed
description First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS(2). Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS(2) over the 1H phase through adsorption of Na atoms. The type of distortion depends on the concentration of adsorbed Na atoms and changes from zigzag-like to diamond-like with the increasing of adsorbed Na atom concentrations. Our calculations show that the phase transition from 1H-MoS(2) to 1T-MoS(2) can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS(2) monolayer. These results indicate that MoS(2) is one of potential negative electrodes for Na-ion batteries.
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spelling pubmed-49455362016-07-26 Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2) He, Hai Lu, Pengfei Wu, Liyuan Zhang, Chunfang Song, Yuxin Guan, Pengfei Wang, Shumin Nanoscale Res Lett Nano Express First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS(2). Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS(2) over the 1H phase through adsorption of Na atoms. The type of distortion depends on the concentration of adsorbed Na atoms and changes from zigzag-like to diamond-like with the increasing of adsorbed Na atom concentrations. Our calculations show that the phase transition from 1H-MoS(2) to 1T-MoS(2) can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS(2) monolayer. These results indicate that MoS(2) is one of potential negative electrodes for Na-ion batteries. Springer US 2016-07-15 /pmc/articles/PMC4945536/ /pubmed/27416903 http://dx.doi.org/10.1186/s11671-016-1550-2 Text en © The Author(s). 2016 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided 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.
spellingShingle Nano Express
He, Hai
Lu, Pengfei
Wu, Liyuan
Zhang, Chunfang
Song, Yuxin
Guan, Pengfei
Wang, Shumin
Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)
title Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)
title_full Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)
title_fullStr Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)
title_full_unstemmed Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)
title_short Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)
title_sort structural properties and phase transition of na adsorption on monolayer mos(2)
topic Nano Express
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4945536/
https://www.ncbi.nlm.nih.gov/pubmed/27416903
http://dx.doi.org/10.1186/s11671-016-1550-2
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