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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2022
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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. |
format | Online Article Text |
id | pubmed-9535470 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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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