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Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode
Novel two-dimensional (2D) electrode materials have become a new frontier for mining electrode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). Herein, based on first-principles calculations, we present a systematic study on the Li and Na storage behaviors in Calypso-predicted comp...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10240170/ https://www.ncbi.nlm.nih.gov/pubmed/37284184 http://dx.doi.org/10.1039/d3ra03007e |
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author | Huang, Chunlai Hu, Junping Ouyang, Chuying |
author_facet | Huang, Chunlai Hu, Junping Ouyang, Chuying |
author_sort | Huang, Chunlai |
collection | PubMed |
description | Novel two-dimensional (2D) electrode materials have become a new frontier for mining electrode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). Herein, based on first-principles calculations, we present a systematic study on the Li and Na storage behaviors in Calypso-predicted completely flat 2D boron oxide (l-B(2)O) with large mesh pores. We start our calculations from geometrical optimization, followed by a performance evaluation of Li/Na adsorption and migration processes. Finally, the specific capacity and average open-circuit voltage are evaluated. Our study reveals that l-B(2)O has good electrical conductivity before and after Li/Na adsorption and the Li/Na diffusion barrier height and average open-circuit voltage are both low, which is beneficial to the rate performance and full-cell operation voltage, respectively. Furthermore, it suffers a small lattice change (<1.7%), ensuring good cycling performance. In particular, we find that the Li and Na theoretical specific capacities of l-B(2)O can reach up to 1068.5 mA h g(−1) and 712.3 mA h g(−1), respectively, which are almost 2–3 times higher than graphite (372 mA h g(−1)). All the above outcomes indicate that 2D l-B(2)O is a promising anode material for LIBs and NIBs. |
format | Online Article Text |
id | pubmed-10240170 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-102401702023-06-06 Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode Huang, Chunlai Hu, Junping Ouyang, Chuying RSC Adv Chemistry Novel two-dimensional (2D) electrode materials have become a new frontier for mining electrode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). Herein, based on first-principles calculations, we present a systematic study on the Li and Na storage behaviors in Calypso-predicted completely flat 2D boron oxide (l-B(2)O) with large mesh pores. We start our calculations from geometrical optimization, followed by a performance evaluation of Li/Na adsorption and migration processes. Finally, the specific capacity and average open-circuit voltage are evaluated. Our study reveals that l-B(2)O has good electrical conductivity before and after Li/Na adsorption and the Li/Na diffusion barrier height and average open-circuit voltage are both low, which is beneficial to the rate performance and full-cell operation voltage, respectively. Furthermore, it suffers a small lattice change (<1.7%), ensuring good cycling performance. In particular, we find that the Li and Na theoretical specific capacities of l-B(2)O can reach up to 1068.5 mA h g(−1) and 712.3 mA h g(−1), respectively, which are almost 2–3 times higher than graphite (372 mA h g(−1)). All the above outcomes indicate that 2D l-B(2)O is a promising anode material for LIBs and NIBs. The Royal Society of Chemistry 2023-06-05 /pmc/articles/PMC10240170/ /pubmed/37284184 http://dx.doi.org/10.1039/d3ra03007e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Huang, Chunlai Hu, Junping Ouyang, Chuying Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode |
title | Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode |
title_full | Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode |
title_fullStr | Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode |
title_full_unstemmed | Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode |
title_short | Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode |
title_sort | theoretical prediction on net boroxene as a promising li/na-ion batteries anode |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10240170/ https://www.ncbi.nlm.nih.gov/pubmed/37284184 http://dx.doi.org/10.1039/d3ra03007e |
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