摘要
To design the high-energy-density Li-ion batteries, the anode materials with high specific capacity haveattracted much attention. In this work, we adopt the first principles calculations to investigate the pos-sibility of a new two dimensional boron material, named Be, as anode material for Li-ion batteries. Thecalculated results show that the maximum theoretical specific capacity of Bc is 1653mAh g-1 （LiBl.s）.Additionally, the energy barriers of Li ion and Li vacancy diffusion are 330 meV and 110 meV, respec-tively, which imply fast charge and discharge ability for B6 as an anode material. The theoretical findingsreported in this work suggest that BG is a potential candidate as anode material of high-energy-density Li-ion batteries.
To design the high-energy-density Li-ion batteries, the anode materials with high specific capacity haveattracted much attention. In this work, we adopt the first principles calculations to investigate the pos-sibility of a new two dimensional boron material, named Be, as anode material for Li-ion batteries. Thecalculated results show that the maximum theoretical specific capacity of Bc is 1653mAh g-1 （LiBl.s）.Additionally, the energy barriers of Li ion and Li vacancy diffusion are 330 meV and 110 meV, respec-tively, which imply fast charge and discharge ability for B6 as an anode material. The theoretical findingsreported in this work suggest that BG is a potential candidate as anode material of high-energy-density Li-ion batteries.
基金
financially supported by the New Energy Project for Electric Vehicle of National Key Research and Development Program (2016YFB0100200)
the National Natural Science Foundation of China (51671004,U1764255)
National Postdoctoral Program for Innovative Talents (BX201700001)
supported by High-performance Computing Platform of Peking University
