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

Arunabhiram Chutia; David J. Willock; C. Richard A. Catlow

doi:10.1039/C8FD00002F

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

Arunabhiram Chutia,

*^abc David J. Willock

*^d and C. Richard A. Catlow

*^abd

Author affiliations

* Corresponding authors

^a UK Catalysis Hub, RCaH, Rutherford Appleton Laboratory, Didcot, UK

^b Department of Chemistry, University College London, Gordon Street, London, UK
E-mail: c.r.a.catlow@ucl.ac.uk

^c School of Chemistry, University of Lincoln, Brayford Pool, Lincoln, Lincolnshire, UK
E-mail: achutia@lincoln.ac.uk

^d Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, UK
E-mail: willockdj@cardiff.ac.uk

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⁻, Au^δ− and Au^δ+–Au^δ−. 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.

This article is part of the themed collection: Designing Nanoparticle Systems for Catalysis

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Article information

DOI: https://doi.org/10.1039/C8FD00002F
Article type: Paper
Submitted: 12 Jan 2018
Accepted: 13 Feb 2018
First published: 13 Feb 2018
This article is Open Access

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Faraday Discuss., 2018,208, 123-145

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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, 208, 123 DOI: 10.1039/C8FD00002F

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