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Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries

Secondary ion batteries rely on two-dimensional (2D) electrode materials with high energy density and outstanding rate capability. Rb- and Cs-ion batteries (RIBs and CIBs) are late-model batteries. Herein, using first-principles calculations, the potential performance of H-MoS(2) as a 2D electrode c...

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Autores principales: Lu, Baichuan, Liu, Xiaochi, Qu, Jifeng, Li, Zesheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9470086/
https://www.ncbi.nlm.nih.gov/pubmed/36133320
http://dx.doi.org/10.1039/d2na00001f
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author Lu, Baichuan
Liu, Xiaochi
Qu, Jifeng
Li, Zesheng
author_facet Lu, Baichuan
Liu, Xiaochi
Qu, Jifeng
Li, Zesheng
author_sort Lu, Baichuan
collection PubMed
description Secondary ion batteries rely on two-dimensional (2D) electrode materials with high energy density and outstanding rate capability. Rb- and Cs-ion batteries (RIBs and CIBs) are late-model batteries. Herein, using first-principles calculations, the potential performance of H-MoS(2) as a 2D electrode candidate in RIBs and CIBs has been investigated. The M-top site on 2D H-MoS(2) possesses the most stable metal atom binding sites, and after adsorbing Rb and Cs atoms, its Fermi level goes up to the conduction band, indicating a semiconductor-to-metal transition. The maximal theoretical capacities of RIBs and CIBs are 372.05 (comparable to those of commercial graphite-based LIBs) and 223.23 mA h g(−1), respectively, due to the strong adsorption capability of H-MoS(2) for Rb and Cs ions. Noticeably, the diffusion barriers of Rb and Cs on H-MoS(2) are 0.037 and 0.036 eV, respectively. Such a low diffusion barrier gives MoS(2)-based RIBs and CIBs high rate capability. In addition, H-MoS(2) also has the characteristics of suitable open-circuit voltage, low expansion, good cycle stability, low cost, and easy experimental realization. These results indicate that MoS(2)-based RIBs and CIBs are innovative batteries with great potential, and may provide opportunities for cross-application of energy storage and multiple disciplines.
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spelling pubmed-94700862022-09-20 Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries Lu, Baichuan Liu, Xiaochi Qu, Jifeng Li, Zesheng Nanoscale Adv Chemistry Secondary ion batteries rely on two-dimensional (2D) electrode materials with high energy density and outstanding rate capability. Rb- and Cs-ion batteries (RIBs and CIBs) are late-model batteries. Herein, using first-principles calculations, the potential performance of H-MoS(2) as a 2D electrode candidate in RIBs and CIBs has been investigated. The M-top site on 2D H-MoS(2) possesses the most stable metal atom binding sites, and after adsorbing Rb and Cs atoms, its Fermi level goes up to the conduction band, indicating a semiconductor-to-metal transition. The maximal theoretical capacities of RIBs and CIBs are 372.05 (comparable to those of commercial graphite-based LIBs) and 223.23 mA h g(−1), respectively, due to the strong adsorption capability of H-MoS(2) for Rb and Cs ions. Noticeably, the diffusion barriers of Rb and Cs on H-MoS(2) are 0.037 and 0.036 eV, respectively. Such a low diffusion barrier gives MoS(2)-based RIBs and CIBs high rate capability. In addition, H-MoS(2) also has the characteristics of suitable open-circuit voltage, low expansion, good cycle stability, low cost, and easy experimental realization. These results indicate that MoS(2)-based RIBs and CIBs are innovative batteries with great potential, and may provide opportunities for cross-application of energy storage and multiple disciplines. RSC 2022-07-21 /pmc/articles/PMC9470086/ /pubmed/36133320 http://dx.doi.org/10.1039/d2na00001f Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Lu, Baichuan
Liu, Xiaochi
Qu, Jifeng
Li, Zesheng
Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
title Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
title_full Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
title_fullStr Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
title_full_unstemmed Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
title_short Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
title_sort monolayer h-mos(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9470086/
https://www.ncbi.nlm.nih.gov/pubmed/36133320
http://dx.doi.org/10.1039/d2na00001f
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