Photo-piezoelectric synergistic degradation of typical volatile organic compounds on BaTiO_(3)  

作　　者：Qin Liu Weina Zhao Zhimin Ao Taicheng An 

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

出　　处：《Chinese Chemical Letters》2022年第1期410-414,共5页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.21777033 and 22006023);Natural Science Foundation of Guangdong Province(No.2019A1515010428);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：Explore the photo-piezoelectric synergistic micro-mechanism by density functional theory(DFT)calculations at the electronic and atomic level is important.In this work,to understand the synergistic mechanism,atomic and electronic properties of typical piezoelectric and photocatalytic material BaTiO_(3)were initially investigated with different strains.Subsequently,the adsorption of volatile organic compounds(VOCs)on the BaTiO_(3)(001)surface was determined during the piezoelectric process.In addition,the relationship between deformation ratio,the electronic structure and adsorption energy was understood in the deformation ratio range of 7%-12%for the optimal catalytic effect.The results of charge density differences and Born effective charge reveal the synergistic mechanism of piezoelectric photocatalysis.The built-in electric field formed by polarization results in the enhanced separation of charges,which makes the surface charges aggregation,enhancing the adsorption of VOCs,and benefiting the subsequent photocatalytic degradation.This work can provide significant theoretical guidance for the piezoelectric photocatalytic degradation of pollutants with the optimal strain range.

关 键 词：PHOTOCATALYSIS Photo-piezoelectric synergistic Polarization Charge separation BaTiO_(3) Volatile organic compounds(VOCs) 

分 类 号：X701[环境科学与工程—环境工程] O643.36[理学—物理化学] O644.1[理学—化学]