Publisher: Royal Society of Chemistry (RSC)

Issue:

License: http://creativecommons.org/licenses/by/3.0/

Publication date(s): 2018 (online)

Pages: 123-145

Volume: 208 Issue:

Journal: Faraday Discussions

Link: http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00002F

URL: http://dx.doi.org/10.1039/C8FD00002F

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.