期刊
FARADAY DISCUSSIONS
卷 208, 期 -, 页码 123-145出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8fd00002f
关键词
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资金
- EPSRC [EP/K014706/1, EP/K014668/1, EP/K014854/1, EP/K014714/1, EP/M013219/1, EP/L000202]
- EPSRC [EP/K014668/1, EP/K014706/1, EP/K014854/1, EP/M013219/1, EP/K014714/1] Funding Source: UKRI
We use density functional theory with Hubbard corrections (DFT+U) to understand the local electronic properties of Au adatom and Au-2 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- and Au+-Au-. 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.
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