Density functional theory investigation on selective adsorption of VOCs on borophene  

作　　者：Wenlang Li Quanguo Jiang Didi Li Zhimin Ao Taicheng Ana 

机构地区：[1]Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control,Guangzhou Key Laboratory of Environmental Catalysis and Pollution Control,School of Environmental Science and Engineering,Institute of Environmental Health and Pollution Control,Guangdong University of Technology,Guangzhou 510006,China [2]College of Mechanics and Materials,Hohai University,Nanjing 210098,China

出　　处：《Chinese Chemical Letters》2021年第9期2803-2806,共4页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.21777033 and 41807191);Science and Technology Planning Project of Guangdong Province(No.2017B020216003);Natural Science Foundation of Guangdong Province,China(No.2018A030310524);Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program(No.2017BT01Z032);the Innovation Team Project of Guangdong Provincial Department of Education(No.2017KCXTD012)。

摘　　要：In the field of volatile organic compounds(VOCs)pollution control,adsorption is one of the major control methods,and effective adsorbents are desired in this technology.In this work,the density functional theory(DFT)calculations are employed to investigate the adsorption of typical VOCs molecules on the two-dimensional material borophenes.The results demonstrate that both structure ofχBorophene;2D material;Volatile organic compounds(VOCs);Selective adsorption;Electronic structure andβ12 borophene can chemically adsorb ethylene and formaldehyde with forming chemical bonds and releasing large energy.However,other VOCs,including ethane,methanol,formic acid,methyl chloride,benzene and toluene,are physically adsorbed with weak interaction.The analysis of density of states(DOS)reveals that the chemical adsorption changes the conductivity of borophenes,while the physical adsorption has no distinct effect on the conductivity.Therefore,bothχ^(3)andβ_(12) borophene are appropriate adsorbents for selective adsorption of ethylene and formaldehyde,and they also have potential in gas sensor applications due to the obvious conductivity change during the adsorption.

关 键 词：Borophene 2D material Volatile organic compounds(VOCs) Selective adsorption Electronic structure 

分 类 号：TQ424[化学工程] X701[环境科学与工程—环境工程]