Volume 208, 2018

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.

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

Associated articles

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Article information

Article type
Paper
Submitted
12 Phe 2018
Accepted
13 Kol 2018
First published
13 Kol 2018
This article is Open Access
Creative Commons BY license

Faraday Discuss., 2018,208, 123-145

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, 208, 123 DOI: 10.1039/C8FD00002F

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