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

doi:10.1016/S1872-2067(17)62829-8

Abstract

Abstract:

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.

Key words: Single-atom catalyst, Au single atom, Ceria, H₂O dissociation

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.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(17)62829-8

https://www.cjcatal.com/EN/Y2017/V38/I9/1558

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

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