First-principles study of monolayer Be2C as an anode material for lithium-ion batteries

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

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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.

Item Type: Article
Funders: MOHE under Grant No. FRGS/1/2017/ STG07/UTAR/02/2, USM Bridging Fund (2018), UM Research Grant (No. GPF041B-2018)
Uncontrolled Keywords: Adsorption of li; Anode material; Anode material for lithium ion batteries; Electronic conductivity; Fast charges; First-principles study; Li diffusion; Maximum theoretical capacities
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Divisions: Faculty of Science > Department of Physics
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 05 Nov 2019 00:42
Last Modified: 05 Nov 2019 00:42

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