First-principles study of monolayer Be2C as an anode material for lithium-ion batteries
Document Type
Article
Publication Date
1-1-2019
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.
Keywords
Adsorption of li, Anode material, Anode material for lithium ion batteries, Electronic conductivity, Fast charges, First-principles study, Li diffusion, Maximum theoretical capacities
Divisions
PHYSICS
Funders
MOHE under Grant No. FRGS/1/2017/ STG07/UTAR/02/2,USM Bridging Fund (2018),UM Research Grant (No. GPF041B-2018)
Publication Title
Journal of Applied Physics
Volume
126
Issue
12
Publisher
AIP Publishing