Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO2 (110) surface

doi:10.1088/1674-1056/abff42

中国物理B ›› 2021, Vol. 30 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/abff42

Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO₂ (110) surface

Yajing Zhang(张亚婧)¹, Keke Song(宋可可)¹, Shuo Cao(曹硕)², Xiaodong Jian(建晓东)³, and Ping Qian(钱萍)^1,†

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

收稿日期:2021-03-17 修回日期:2021-04-28 接受日期:2021-05-10 出版日期:2021-09-17 发布日期:2021-09-30
通讯作者: Ping Qian E-mail:qianping@ustb.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant Nos. 2018YFB0704300 and 2016YFB0700500). The work was carried out at the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A). This work was supported by Guangdong Provincial Key Laboratory of Meta-RF Microwave and Xi'an Fengdong Yixiang Technology Service Co., Ltd.

Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO₂ (110) surface

Yajing Zhang(张亚婧)¹, Keke Song(宋可可)¹, Shuo Cao(曹硕)², Xiaodong Jian(建晓东)³, and Ping Qian(钱萍)^1,†

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

Received:2021-03-17 Revised:2021-04-28 Accepted:2021-05-10 Online:2021-09-17 Published:2021-09-30
Contact: Ping Qian E-mail:qianping@ustb.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant Nos. 2018YFB0704300 and 2016YFB0700500). The work was carried out at the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A). This work was supported by Guangdong Provincial Key Laboratory of Meta-RF Microwave and Xi'an Fengdong Yixiang Technology Service Co., Ltd.

摘要/Abstract

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 Co_xCe_1-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 Co_xCe_1-xO₂ (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 CeO₂ (110) – first forming dioxymethylene (CH₂O₂) intermediate, and then decomposing into H₂O, H₂, CO₂, and CO molecules. It was found that the presence of cobalt and oxygen vacancy significantly prompted the surface activity of CeO₂.

关键词: first-principles calculations, Co-doped ceria, oxygen vacancy formation energy, formaldehyde dissociation

Abstract: Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention. The adsorption and dissociation of formaldehyde (HCHO) on the Co_xCe_1-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 Co_xCe_1-xO₂ (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 CeO₂ (110) – first forming dioxymethylene (CH₂O₂) intermediate, and then decomposing into H₂O, H₂, CO₂, and CO molecules. It was found that the presence of cobalt and oxygen vacancy significantly prompted the surface activity of CeO₂.

Key words: first-principles calculations, Co-doped ceria, oxygen vacancy formation energy, formaldehyde dissociation

中图分类号: (First-principles theory)

63.20.dk

74.62.Dh (Effects of crystal defects, doping and substitution) 65.40.gp (Surface energy) 82.30.Lp (Decomposition reactions (pyrolysis, dissociation, and fragmentation))

Yajing Zhang(张亚婧), Keke Song(宋可可), Shuo Cao(曹硕), Xiaodong Jian(建晓东), and Ping Qian(钱萍). Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO₂ (110) surface[J]. 中国物理B, 2021, 30(10): 103101-103101.

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Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO₂ (110) surface

Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO₂ (110) surface

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