Theoretical calculation guided materials design and capture mechanism for Zn–Se batteries via heteroatom‐doped carbon

• DOI: 10.1002/cnl2.5
• Publication Date: 2022-07-14T17:01:36Z
• Authors: Hongrui Wang; Kang Lai; Fangyu Guo; Bei Long; Xianxiang Zeng; Zhiqiang Fu; Xiongwei Wu; Yao Xiao; Shixue Dou; Jiayu Dai
• Keywords: Heteroatom; Carbon fibers

Abstract Zinc–selenium (Zn–Se) batteries have generated great research interest because they could potentially meet the requirements of a high‐capacity, high energy density storage device. Unfortunately, efforts to control shuttle effect polyselenides yielded limited success. Nanostructured carbon hosts with nonpolar surfaces insufficient ability restrict within cathode. Herein, first‐principles calculations are used successfully study merits heteroatom‐doped graphene as an efficient sorbent excellent inhibit polyselenides. The calculation results show that using B dopant distinctly enhance interaction between and polyselenides, which occur significant charge transfer reduce diffusion barrier Zn ions. Then, we synthesized carbon/Se boron‐doped material/Se composite cathodes proving B‐doped increases electrochemical performance Zn–Se batteries. Therefore, theoretical identifies delightful restricted material in provides foundation strategy for fabrication long‐life, high‐power‐density