RT info:eu-repo/semantics/article
T1 Water adsorption and dissociation on gold catalysts supported on anatase-TiO2(101)
A1 Valdés, Haydée
A1 Molina Martín, Luis Miguel
A1 Alonso Martín, Julio Alfonso
K1 Density functional theory
K1 Teoría del funcional de densidad
K1 Gold catalysis
K1 Catálisis del oro
K1 Titanium dioxide (TiO2)
K1 Dióxido de titanio (TiO2)
K1 Water
K1 Agua
K1 Reaction intermediates
K1 Intermedio de reacción
AB The presence of water can strongly a ect the reactivity of gold catalysts. For thisreason, ab initio density functional simulations have been performed to studythe adsorption and dissociation of water on the anatase-TiO2(101) surface, bothclean and in the presence of a supported model gold nanocluster, Au4. Whenadsorbed not too close to the cluster, water is adsorbed and dissociated withroughly the same binding energies and dissociation barriers as in the catalystfreesurface. If the molecule adsorbs at the Au/TiO2 perimeter interface, makingcontact with gold, we  nd a slight stabilization of molecular water, whereasdissociated water becomes slightly less stable. The preferential mechanism forwater dissociation is found to be a splitting of the H-OH bond at the TiO2surface, with the gold cluster playing a minor role. Calculations of the relativestability of various water-related species show that the gold catalyst favoursaccumulation of excess hydroxyls around its perimeter.
PB Elsevier
SN 0169-4332
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/36048
UL http://uvadoc.uva.es/handle/10324/36048
LA eng
NO Applied Surface Science, 2019, vol. 487, p. 244-252
NO Producción Científica
DS UVaDOC
RD 29-abr-2024