Using density functional theory, we conduct an unbiased search for optimum structures of Au nano-particles on rutile TiO2(110). The search employs our implementation of a genetic algorithm for structural optimization [1]. We find that oxygen not only covers the perimeter of the Au-oxide interface [2] but the entire interface. This is sketched in the illustration where part of a Au cluster is cut away to expose the interfacial oxygen atoms underneath. The interfacial oxygen atoms bind to the 5-fold Ti atoms in the troughs of the (110) surface. The importance of the oxidation state of the oxide for the stability of the interfacial oxygen atoms is investigated using different types and amounts of charge donors [3,4]. The activity of Au nano-particles towards the CO2 reaction is studied and comparisons are made for various edge and corner sites.[1] Systematic study of Au6 to Au12 gold clusters on MgO(100) F centers using density-functional theory. L. B. Vilhelmsen and B. Hammer, Phys. Rev. Lett. 108 , 126101 (2012).[2] Oxidation state of oxide supported nanometric gold. J. G. Wang and B. Hammer, Topics in Catalysis, 44 , 49 (2007).[3] Adsorption properties versus oxidation states of rutile TiO2(110). U. Martinez and B. Hammer, J. Chem. Phys. 134 , 194703 (2011).[4] Effect of subsurface Ti-interstitials on the bonding of small gold clusters on rutile-TiO2(110). G. K. H. Madsen and B. Hammer, J. Chem. Phys. 130 , 044704 (2009).

Interfacial oxygen under TiO<sub>2</sub> supported Au nanoparticles

247th National Meeting (2014)

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Interfacial oxygen under TiO2 supported Au nanoparticles

Interfacial oxygen under TiO₂ supported Au nanoparticles