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Chemical Reactivity of Supported ZnO Clusters: Undercoordinated Zinc and Oxygen Atoms as Active Sites.


ABSTRACT: The growth of ZnO clusters supported by ZnO-bilayers on Ag(111) and the interaction of these oxide nanostructures with water have been studied by a multi-technique approach combining temperature-dependent infrared reflection absorption spectroscopy (IRRAS), grazing-emission X-ray photoelectron spectroscopy, and density functional theory calculations. Our results reveal that the ZnO bilayers exhibiting graphite-like structure are chemically inactive for water dissociation, whereas small ZnO clusters formed on top of these well-defined, yet chemically passive supports show extremely high reactivity - water is dissociated without an apparent activation barrier. Systematic isotopic substitution experiments using H2 16 O/D2 16 O/D2 18 O allow identification of various types of acidic hydroxyl groups. We demonstrate that a reliable characterization of these OH-species is possible via co-adsorption of CO, which leads to a red shift of the OD frequency due to the weak interaction via hydrogen bonding. The theoretical results provide atomic-level insight into the surface structure and chemical activity of the supported ZnO clusters and allow identification of the presence of under-coordinated Zn and O atoms at the edges and corners of the ZnO clusters as the active sites for H2 O dissociation.

SUBMITTER: Yu X 

PROVIDER: S-EPMC7756222 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Chemical Reactivity of Supported ZnO Clusters: Undercoordinated Zinc and Oxygen Atoms as Active Sites.

Yu Xiaojuan X   Roth Jannik P JP   Wang Junjun J   Sauter Eric E   Nefedov Alexei A   Heißler Stefan S   Pacchioni Gianfranco G   Wang Yuemin Y   Wöll Christof C  

Chemphyschem : a European journal of chemical physics and physical chemistry 20201113 23


The growth of ZnO clusters supported by ZnO-bilayers on Ag(111) and the interaction of these oxide nanostructures with water have been studied by a multi-technique approach combining temperature-dependent infrared reflection absorption spectroscopy (IRRAS), grazing-emission X-ray photoelectron spectroscopy, and density functional theory calculations. Our results reveal that the ZnO bilayers exhibiting graphite-like structure are chemically inactive for water dissociation, whereas small ZnO clust  ...[more]

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