First-principles study of monolayer Be2C as an anode material for lithium-ion batteries
| Autor: | K. H. Yeoh, K.-H. Chew, Y. Z. Chu, T. L. Yoon, null Rusi, D. S. Ong |
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| Rok vydání: | 2019 |
| Předmět: |
010302 applied physics
Battery (electricity) Materials science Diffusion barrier General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Ion Anode Adsorption Chemical engineering chemistry 0103 physical sciences Monolayer Lithium Density functional theory 0210 nano-technology |
| Zdroj: | Journal of Applied Physics. 126:125302 |
| ISSN: | 1089-7550 0021-8979 |
| DOI: | 10.1063/1.5110225 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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