Citation: Yan Tang, Yang-Gang Wang, Jin-Xia Liang, Jun Li. Investigation of water adsorption and dissociation on Au₁/CeO₂ single-atom catalysts using density functional theory[J]. Chinese Journal of Catalysis, ;2017, 38(9): 1558-1565. doi: 10.1016/S1872-2067(17)62829-8 shu

Investigation of water adsorption and dissociation on Au₁/CeO₂ single-atom catalysts using density functional theory

a Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;
b Guizhou Provincial Key Laboratory of Computational Nano‐Material Science, Guizhou Normal College, Guiyang 550018, China

Received Date: 10 March 2017
Revised Date: 1 April 2017

Fund Project: This work was supported by the National Natural Science Foundation of China (21590792, 91645203 and 21521091).

We examined the water adsorption and dissociation on ceria surfaces as well as ceria-supported Au single-atom catalysts using density functional theory calculations. Molecular and dissociative water were observed to coexist on clean CeO₂ and reduced Au₁/CeO_2-x surfaces because of the small dif-ference in adsorption energies, whereas the presence of dissociative water was highly favorable on reduced CeO_2-xand clean Au₁/CeO₂ surfaces. Positively charged Au single atoms on the ceria surface not only provided activation sites for water adsorption but also facilitated water dissociation by weakening the intramolecular O-H bonds. In contrast, negatively charged Au single atoms were not reactive for water adsorption because of the saturation of Au 5d and 6s electron shells. This work provides a fundamental understanding of the interaction between water and single-atom Au cata-lysts.
- Single-atom catalyst,
- Au single atom,
- Ceria,
- H₂O dissociation
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Investigation of water adsorption and dissociation on Au1/CeO2 single-atom catalysts using density functional theory

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通讯作者: 陈斌, bchen63@163.com

Investigation of water adsorption and dissociation on Au₁/CeO₂ single-atom catalysts using density functional theory