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A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries

Transition metal borides (MBenes) have recently drawn great attention due to their excellent electrochemical performance as anode materials for lithium-ion batteries (LIBs). Using the structural search code and first-principles calculations, we identify a group of the MB(3) monolayers (M = V, Nb and...

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Autores principales: Wang, Jiahui, Bai, Lina, Zhao, Xiangru, Gao, Hong, Niu, Li
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9535470/
https://www.ncbi.nlm.nih.gov/pubmed/36320537
http://dx.doi.org/10.1039/d2ra05111g
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author Wang, Jiahui
Bai, Lina
Zhao, Xiangru
Gao, Hong
Niu, Li
author_facet Wang, Jiahui
Bai, Lina
Zhao, Xiangru
Gao, Hong
Niu, Li
author_sort Wang, Jiahui
collection PubMed
description Transition metal borides (MBenes) have recently drawn great attention due to their excellent electrochemical performance as anode materials for lithium-ion batteries (LIBs). Using the structural search code and first-principles calculations, we identify a group of the MB(3) monolayers (M = V, Nb and Ta) consisting of multiple MB(4) units interpenetrating with each other. The MB(3) monolayers with non-chemically active surfaces are stable and have metal-like conduction. As the anode materials for Li-ion storage, the low diffusion barrier, high theoretical capacity, and suitable average open circuit voltage indicate that the MB(3) monolayers have excellent electrochemical performance, due to the B(3) chain exposed on the surface improving the Li atoms' direct adsorption. In addition, the adsorbed Li-ions are in an ordered hierarchical arrangement and the substrate structure remains intact at room temperature, which ensures excellent cycling performance. This work provides a novel idea for designing high-performance anode materials for LIBs.
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spelling pubmed-95354702022-10-31 A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries Wang, Jiahui Bai, Lina Zhao, Xiangru Gao, Hong Niu, Li RSC Adv Chemistry Transition metal borides (MBenes) have recently drawn great attention due to their excellent electrochemical performance as anode materials for lithium-ion batteries (LIBs). Using the structural search code and first-principles calculations, we identify a group of the MB(3) monolayers (M = V, Nb and Ta) consisting of multiple MB(4) units interpenetrating with each other. The MB(3) monolayers with non-chemically active surfaces are stable and have metal-like conduction. As the anode materials for Li-ion storage, the low diffusion barrier, high theoretical capacity, and suitable average open circuit voltage indicate that the MB(3) monolayers have excellent electrochemical performance, due to the B(3) chain exposed on the surface improving the Li atoms' direct adsorption. In addition, the adsorbed Li-ions are in an ordered hierarchical arrangement and the substrate structure remains intact at room temperature, which ensures excellent cycling performance. This work provides a novel idea for designing high-performance anode materials for LIBs. The Royal Society of Chemistry 2022-10-06 /pmc/articles/PMC9535470/ /pubmed/36320537 http://dx.doi.org/10.1039/d2ra05111g Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Wang, Jiahui
Bai, Lina
Zhao, Xiangru
Gao, Hong
Niu, Li
A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries
title A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries
title_full A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries
title_fullStr A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries
title_full_unstemmed A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries
title_short A DFT prediction of two-dimensional MB(3) (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries
title_sort dft prediction of two-dimensional mb(3) (m = v, nb, and ta) monolayers as excellent anode materials for lithium-ion batteries
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9535470/
https://www.ncbi.nlm.nih.gov/pubmed/36320537
http://dx.doi.org/10.1039/d2ra05111g
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