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oai:uvadoc.uva.es:10324/360482025-03-26T19:10:03Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

Valdés, Haydée Molina Martín, Luis Miguel Alonso Martín, Julio Alfonso 2019-05-21T11:14:06Z 2019-05-21T11:14:06Z 2019 Applied Surface Science, 2019, vol. 487, p. 244-252 0169-4332 http://uvadoc.uva.es/handle/10324/36048 10.1016/j.apsusc.2019.04.249 Producción Científica The presence of water can strongly a ect the reactivity of gold catalysts. For this reason, ab initio density functional simulations have been performed to study the adsorption and dissociation of water on the anatase-TiO2(101) surface, both clean and in the presence of a supported model gold nanocluster, Au4. When adsorbed not too close to the cluster, water is adsorbed and dissociated with roughly the same binding energies and dissociation barriers as in the catalystfree surface. If the molecule adsorbs at the Au/TiO2 perimeter interface, making contact with gold, we nd a slight stabilization of molecular water, whereas dissociated water becomes slightly less stable. The preferential mechanism for water dissociation is found to be a splitting of the H-OH bond at the TiO2 surface, with the gold cluster playing a minor role. Calculations of the relative stability of various water-related species show that the gold catalyst favours accumulation of excess hydroxyls around its perimeter. Ministerio de Economía, Industria y Competitividad y Fondo Europeo de Desarrollo ( grants MAT 2011-22781 / MAT 2014-54378-R ) Consejería de Educación, Junta de Castilla y León (grants VA050U14 / VA021G18) Junta de Castilla y León (postdoctoral contract CIP13702) application/pdf eng Elsevier info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2019 Elsevier Attribution-NonCommercial-NoDerivatives 4.0 International Density functional theory Teoría del funcional de densidad Gold catalysis Catálisis del oro Titanium dioxide (TiO2) Dióxido de titanio (TiO2) Water Agua Reaction intermediates Intermedio de reacción Water adsorption and dissociation on gold catalysts supported on anatase-TiO2(101) info:eu-repo/semantics/article https://www.sciencedirect.com/science/article/pii/S016943321931267X SI