Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO_(2) (110) surface  

作　　者：Yajing Zhang Keke Song Shuo Cao Xiaodong Jian Ping Qian 张亚婧;宋可可;曹硕;建晓东;钱萍(Beijing Advanced Innovation Center for Materials Genome Engineering,Department of Physics,University of Science and Technology Beijing,Beijing 100083,China;School of Mathematics and Physics,Bohai University,Jinzhou 121013,China;National Supercomputer Center in Tianjin,Tianjin 300457,China)

机构地区：[1]Beijing Advanced Innovation Center for Materials Genome Engineering,Department of Physics,University of Science and Technology Beijing,Beijing 100083,China [2]School of Mathematics and Physics,Bohai University,Jinzhou 121013,China [3]National Supercomputer Center in Tianjin,Tianjin 300457,China

出　　处：《Chinese Physics B》2021年第10期261-266,共6页中国物理B（英文版）

基　　金：supported by the National Key Research and Development Program of China (Grant Nos. 2018YFB0704300 and 2016YFB0700500);carried out at the National Supercomputer Center in Tianjin;supported by Guangdong Provincial Key Laboratory of Meta-RF Microwave;Xi’an Fengdong Yixiang Technology Service Co.,Ltd

摘　　要：Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention.The adsorption and dissociation of formaldehyde(HCHO)on the CoxCe1−xO_(2)−δ(110)surface were investigated by the density functional theory(DFT)calculations.We calculated the oxygen vacancy formation energy as the function of its site around dopant Co in detail.The results showed that Co doping was accompanied by compensating oxygen hole spontaneous formation.The adsorption configurations and bindings of HCHO at different locations on the CoxCe1−xO_(2)(110)were presented.Four possible pathways of oxidation of formaldehyde on the catalytic surface were explored.The results suggested that formaldehyde dissociation at different adsorption sites on the doped CeO_(2)(110)—first forming dioxymethylene(CH2O_(2))intermediate,and then decomposing into H2O,H2,CO_(2),and CO molecules.It was found that the presence of cobalt and oxygen vacancy significantly prompted the surface activity of CeO_(2).

关 键 词：first-principles calculations Co-doped ceria oxygen vacancy formation energy formaldehyde dissociation 

分 类 号：TQ424[化学工程] X51[环境科学与工程—环境工程]