1. First-principles study of monolayer Be2C as an anode material for lithium-ion batteries.
- Author
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Yeoh, K. H., Chew, K.-H., Chu, Y. Z., Yoon, T. L., Rusi, and Ong, D. S.
- Subjects
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LITHIUM-ion batteries , *MONOMOLECULAR films , *DENSITY functional theory , *ANODES , *DIFFUSION barriers , *OPEN-circuit voltage , *ELECTROCHEMICAL electrodes - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2019
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