Novel borophosphene as a high capacity anode material for Li-ion storage

Abstract

Looking for high energy density anode materials is still a key factor for high-performance rechargeable lithium-ion batteries (LIBs). Based on the first-principles calculation method, here we identify a novel borophosphene (N-BP) monolayer can serve as a compelling anode material for LIBs. N-BP possesses metallic properties before and after lithiation, which could show good electrical conductivity during the battery cycle. Calculations results exhibit a high storage capacity of 1282.9 ​mA ​h/g, which is better than that of many other reported anode materials. Meanwhile, the calculated low diffusion energy barrier (0.19 ​eV), in combination with the low open circuit voltage (0.17–0.99 ​V), further show the favorable terms of the N-BP as the anode materials. Moreover, molecular dynamical simulation (350 ​K) reveals that the saturated adsorption N-BP keeps excellent stability and Li atoms could freely diffuse on the surface. The light weight and hexagonal structure that composed of B–B and P–P dimers arrangement of the N-BP are attributed to be chiefly responsible for the high Li-ion storage and fast diffusivity. All of these calculations render that the N-BP monolayer is an appropriate Li-ion anticathode material.