The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: A density functional theory study
Computational and Theoretical Chemistry(2023)
摘要
•Investigating Mg storage mechanism and properties of BeP2 was calculated.•Mg has low diffusion barrier and high capacity on BeP2 surface.•The interface electronic behavior of BeP2 enhance the adsorption of Mg.
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关键词
Mg-ion battery,Electrical conductivity,BeP2 monolayer,Open-circuit voltage
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