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 dens...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).展开更多
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+1 种基金supported by Guangdong Provincial Key Laboratory of Meta-RF MicrowaveXi’an Fengdong Yixiang Technology Service Co.,Ltd
文摘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).
