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

Chutia, Arunabhiram and Willock, David J. and Catlow, C. Richard A. (2018) The electronic properties of Au clusters on CeO2(110) surface with and without O-defects. Faraday Discussions, 208 . pp. 123-145. ISSN 1359-6640

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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.

Additional Information:This article is part of the themed collection: Designing Nanoparticle Synthesis for Catalysis
Keywords:DFT+U, Au, Au2, Au+, Au—, Au?—, Au?+—Au?—, solvent molecules
Subjects:F Physical Sciences > F100 Chemistry
Divisions:College of Science
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ID Code:31211
Deposited On:22 Mar 2018 15:32

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