Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 2, Issue 10, Pages 1211-1215Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz200420t
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Funding
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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We explore the interaction between gold nanoclusters and a fully hydroxylated surface, Mg(OH)(2)'s basal plane, by using a density functional theory-enabled local basin-hopping technique for global-minimum search. We find strong interaction of gold nanoclusters with the surface hydroxyls via a short bond between edge Au atoms and O atoms of the -OH groups. We expect that this strong interaction is ubiquitous on hydroxylated support surfaces and helps the gold nanoclusters against sintering, thereby contributing to their CO-oxidation activity at low temperatures.
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