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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Main Authors: | , , , , , |
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Format: | Article |
Published: |
AIP Publishing
2019
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Subjects: | |
Online Access: | http://eprints.um.edu.my/22968/ https://doi.org/10.1063/1.5110225 |
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Summary: | 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. |
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