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Redox properties of gold-substituted zirconia surfaces

Grau-Crespo, R; Hernandez, NC; Sanz, JF; de Leeuw, NH; (2009) Redox properties of gold-substituted zirconia surfaces. J MATER CHEM , 19 (6) 710 - 717. 10.1039/b812245h.

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Abstract

We report the use of quantum mechanical calculations based on the density functional theory (DFT) to investigate the redox properties of zirconia surfaces with cationic gold centres. Two different charge compensation mechanisms for the Au/Zr substitution at the cubic zirconia (111) surface are investigated: formation of oxygen vacancies and surface protonation. Regardless of the mechanism of charge compensation, gold dopants are more likely to accumulate at the surface than to migrate to the zirconia bulk. We investigate the formation of oxygen vacancies in the pure and gold-substituted surfaces, exploring a range of vacancy configurations, and we show that the presence of gold in lattice positions at the zirconia surface induces a dramatic change in the redox properties of the surface, which becomes easily reducible thanks to Au(III) -> Au(I) transitions.

Type:Article
Title:Redox properties of gold-substituted zirconia surfaces
DOI:10.1039/b812245h
Keywords:WATER-GAS SHIFT, TEMPERATURE COMPLETE COMBUSTION, O-18-ISOTOPE EXCHANGE BEHAVIOR, STABILIZED CUBIC ZIRCONIA, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, CO OXIDATION, CATALYTIC-ACTIVITY, AU/ZRO2 CATALYSTS, OXYGEN VACANCIES
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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