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

Chutia, Arunabhiram, Willock, David J ORCID: https://orcid.org/0000-0002-8893-1090 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2018. The electronic properties of Au clusters on CeO2(110) surface with and without O-defects. Faraday Discussions 208 , pp. 123-145. 10.1039/C8FD00002F

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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

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI)
Publisher:	Royal Society of Chemistry
ISSN:	1359-6640
Funders:	EPSRC
Date of First Compliant Deposit:	10 April 2018
Date of Acceptance:	13 February 2018
Last Modified:	04 May 2023 19:20
URI:	https://orca.cardiff.ac.uk/id/eprint/110606

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