Two-dimensional dumbbell silicene as a promising anode material for(Li/Na/K)-ion batteries  

作　　者：刘曼 程子爽 张小明 李叶枫 靳蕾 刘丛 代学芳 刘影 王啸天 刘国栋 Man Liu;Zishuang Cheng;Xiaoming Zhang;Yefeng Li;Lei Jin;Cong Liu;Xuefang Dai;Ying Liu;Xiaotian Wang;Guodong Liu(State Key Laboratory of Reliability and Intelligence of Electrical Equipment,and School of Materials Science and Engineering,Hebei University of Technology,Tianjin 300130,China;School of Physical Science and Technology,Southwest University,Chongqing 400715,China)

机构地区：[1]State Key Laboratory of Reliability and Intelligence of Electrical Equipment,and School of Materials Science and Engineering,Hebei University of Technology,Tianjin 300130,China [2]School of Physical Science and Technology,Southwest University,Chongqing 400715,China

出　　处：《Chinese Physics B》2023年第9期28-34,共7页中国物理B（英文版）

基　　金：the National Natural Science Foundation of China(Grant No.12274112);the Overseas Scientists Sponsorship Program of Hebei Province of China(Grant No.C20210330);the State Key Laboratory of Reliability and Intelligence of Electrical Equipment of Hebei University of Technology(Grant No.EERI PI2020009)。

摘　　要：Rechargeable ion batteries require anode materials with excellent performance,presenting a key challenge for researchers.This paper explores the potential of using two-dimensional dumbbell silicene as an anode material for alkali metal ion batteries through density functional theory(DFT)calculations.Our findings demonstrate that alkali metal ions have negative adsorption energies on dumbbell silicene,and the energy barriers for Li/Na/K ion diffusion are as low as0.032 e V/0.055 e V/0.21 e V,indicating that metal ions can easily diffuse across the entire surface of dumbbell silicene.Additionally,the average open circuit voltages of dumbbell silicene as anode for Li-ion,Na-ion,and K-ion batteries are 0.42 V,0.41 V,and 0.60 V,respectively,with corresponding storage capacities of 716 m Ah/g,622 m Ah/g,and 716 m Ah/g.These results suggest that dumbbell silicene is an ideal anode material for Li-ion,Na-ion,and K-ion batteries,with high capacity,low open circuit voltage,and high ion diffusion kinetics.Moreover,our calculations show that the theoretical capacities obtained using DFT-D2 are higher than those obtained using DFT-D3,providing a valuable reference for subsequent theoretical calculations.

关 键 词：dumbbell silicene density functional theory anode materials ion batteries 

分 类 号：TM912[电气工程—电力电子与电力传动]