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The electronic properties of Au clusters on CeO2(110) surface with and without O-defects

Abstract

We use density functional theory with Hubbard corrections (DFT+U) to understand the local electronic properties of Au adatom and Au2 dimer adsorption on the CeO2(110) surface. We show that, based on the initial geometries, we can observe Au species in a variety of charge states including Au+, Au—, Auδ— and Auδ+—Auδ—. We present a detailed discussion using Bader charge analysis and partial density of states to support our observations. We also discuss the influence of solvent on the adsorption of Au adatoms adsorbed on top of an O-vacancy, which shows interesting geometrical and electronic properties.

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Publication details

The article was received on 12 Jan 2018, accepted on 13 Feb 2018 and first published on 13 Feb 2018


Article type: Paper
DOI: 10.1039/C8FD00002F
Citation: Faraday Discuss., 2018, Accepted Manuscript
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    The electronic properties of Au clusters on CeO2(110) surface with and without O-defects

    A. Chutia, D. J. Willock and C. R. A. Catlow, Faraday Discuss., 2018, Accepted Manuscript , DOI: 10.1039/C8FD00002F

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