文献类型：期刊文献

中文题名：A DFT study of the CO adsorption and oxidation at ZnO surfaces and its implication for CO detection

作者：Zibin Ni[1];Shenyuan Bao[1];Xue-Qing Gong[1]

机构：[1]Key Laboratory for Advanced Materials,Centre for Computational Chemistry and Research Institute of Industrial Catalysis,School of Chemistry&Molecular Engineering,East China University of Science and Technology,Shanghai 200237,China

年份：2020

卷号：31

期号：6

起止页码：1674

中文期刊名：Chinese Chemical Letters

外文期刊名：中国化学快报（英文版）

收录：CSTPCD;;Scopus;CSCD:【CSCD2019_2020】；PubMed;

基金：supported by National Key R&D Program of China(No.2018YFA0208602);National Natural Science Foundation of China(Nos.21825301,21573067,21421004);Program of Shanghai Academic Research Leader(No.17XD1401400)。

语种：英文

中文关键词：Density functional theory;ZnO;Gas sensor;CO oxidation;Surface conductivity

摘要：Recently,ZnO-based gas sensors have been successfully fabricated and widely studied for their excellent sensitivity and selectivity,especially in CO detection.However,detailed explorations of their mechanisms are rather limited.Herein,aiming at clarifying the sensing mechanism,we carried out density functional theory(DFT)calculations to track down the CO adsorption and oxidation on the ZnO(1010)and(1120)surfaces.The calculated results show that the lattice O of ZnO(1010)is more reactive than that of ZnO(1120)for CO oxidation.From the calculated energetics and structures,the main reaction product on both surfaces can be determined to be CO2 rather than carbonate.Moreover,the surface conductivity changes during the adsorption and reaction processes of CO were also studied.For both ZnO(1010)and(1120),the conductivity would increase upon CO adsorption and decrease following CO oxidation,in consistence with the reported experimental results.This work can help understand the origins of ZnO-based sensors’performances and the development of novel gas sensors with higher sensitivity and selectivity.