First-principles study of monolayer Be2C as an anode material for lithium-ion batteries
In this work, the feasibility of a monolayer Be2C as the anode material for lithium-ion battery (LiB) was investigated using the density functional theory. Our study reveals that the adsorption of Li atoms changes the electronic conductivity of a monolayer Be2C from semiconducting to metallic. This...
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| Format: | Article |
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AIP Publishing
2019
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| _version_ | 1825721974640345088 |
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| author | Yeoh, Keat Hoe Chew, Khian Hooi Chu, Y.Z. Yoon, T.L. Rusi, - Ong, D.S. |
| author_facet | Yeoh, Keat Hoe Chew, Khian Hooi Chu, Y.Z. Yoon, T.L. Rusi, - Ong, D.S. |
| author_sort | Yeoh, Keat Hoe |
| collection | UM |
| description | In this work, the feasibility of a monolayer Be2C as the anode material for lithium-ion battery (LiB) was investigated using the density functional theory. Our study reveals that the adsorption of Li atoms changes the electronic conductivity of a monolayer Be2C from semiconducting to metallic. This resulted in a low Li diffusion barrier of 0.11 eV, which is highly needed for the fast charge and discharge processes of the LiB. Additionally, the predicted open-circuit voltage was 0.33 V, and the calculated maximum theoretical capacity was impressively high (1785 mAh/g). Our findings suggest that the monolayer Be2C is a promising anode material for high-performance LiB. |
| first_indexed | 2024-03-06T05:58:32Z |
| format | Article |
| id | um.eprints-22968 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:58:32Z |
| publishDate | 2019 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | um.eprints-229682019-11-05T00:42:03Z http://eprints.um.edu.my/22968/ First-principles study of monolayer Be2C as an anode material for lithium-ion batteries Yeoh, Keat Hoe Chew, Khian Hooi Chu, Y.Z. Yoon, T.L. Rusi, - Ong, D.S. Q Science (General) QC Physics In this work, the feasibility of a monolayer Be2C as the anode material for lithium-ion battery (LiB) was investigated using the density functional theory. Our study reveals that the adsorption of Li atoms changes the electronic conductivity of a monolayer Be2C from semiconducting to metallic. This resulted in a low Li diffusion barrier of 0.11 eV, which is highly needed for the fast charge and discharge processes of the LiB. Additionally, the predicted open-circuit voltage was 0.33 V, and the calculated maximum theoretical capacity was impressively high (1785 mAh/g). Our findings suggest that the monolayer Be2C is a promising anode material for high-performance LiB. AIP Publishing 2019 Article PeerReviewed Yeoh, Keat Hoe and Chew, Khian Hooi and Chu, Y.Z. and Yoon, T.L. and Rusi, - and Ong, D.S. (2019) First-principles study of monolayer Be2C as an anode material for lithium-ion batteries. Journal of Applied Physics, 126 (12). p. 125302. ISSN 0021-8979, DOI https://doi.org/10.1063/1.5110225 <https://doi.org/10.1063/1.5110225>. https://doi.org/10.1063/1.5110225 doi:10.1063/1.5110225 |
| spellingShingle | Q Science (General) QC Physics Yeoh, Keat Hoe Chew, Khian Hooi Chu, Y.Z. Yoon, T.L. Rusi, - Ong, D.S. First-principles study of monolayer Be2C as an anode material for lithium-ion batteries |
| title | First-principles study of monolayer Be2C as an anode material for lithium-ion batteries |
| title_full | First-principles study of monolayer Be2C as an anode material for lithium-ion batteries |
| title_fullStr | First-principles study of monolayer Be2C as an anode material for lithium-ion batteries |
| title_full_unstemmed | First-principles study of monolayer Be2C as an anode material for lithium-ion batteries |
| title_short | First-principles study of monolayer Be2C as an anode material for lithium-ion batteries |
| title_sort | first principles study of monolayer be2c as an anode material for lithium ion batteries |
| topic | Q Science (General) QC Physics |
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