A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (0 0 1) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

Raina Wanbayor,Vithaya Ruangpornvisuti

doi:10.1016/j.apsusc.2011.11.085

A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (0 0 1) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

Raina Wanbayor, Vithaya Ruangpornvisuti

https://doi.org/10.1016/j.apsusc.2011.11.085

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Journal: Applied Surface Science	Publication Date: Nov 25, 2011
Citations: 44

Affiliation: Chulalongkorn University

#Anatase TiO2 Surface #Anatase TiO2 + Show 8 more

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Abstract

Binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 (001)-supported Pd, Pt and Au were studied by means of periodic density functional theory calculations. The relative binding abilities of Pd, Pt and Au on the anatase TiO2 (001) surface are in order: Pt≫Au≈Pd. The relative adsorption abilities of CO on the TiO2 (001)-supported Pd, Pt and Au for the surface coverage equal to 0.5 ML are in order: Pt>Au>Pd of which adsorption energies are −15.98, −12.97 and −3.53kcal/mol, respectively.

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