The electronic properties of Au clusters on CeO2 (110) surface with and without O-defects. (31st May 2018)

• Record Type: Journal Article
• Authors: Chutia, Arunabhiram; Willock, David J.; Catlow, C. Richard A.
• Is Part Of: Faraday discussions. Volume 208(2018)
• Page Start: 123
• Page End: 145
• Publication Date: 2018-05-31
• Subjects: Chemistry -- Periodicals; Metallurgy -- Periodicals; Electrochemistry -- Periodicals; 540
• DOI: 10.1039/c8fd00002f
• Languages: English
• ISSNs: 1359-6640

Abstract

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 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 −, 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.