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J Phys Chem Lett. 2016 Oct 6;7(19):3866-3872. Epub 2016 Sep 20.

Potassium and Water Coadsorption on TiO2(110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts.

Author information

1
Chemistry Department, Brookhaven National Laboratory , Upton, New York 11973, United States.
2
Departamento de Química Física, Universidad de Sevilla , 41012 Sevilla, Spain.
3
Department of Chemistry, State University of New York (SUNY) at Stony Brook , Stony Brook, New York 11794, United States.
4
Facultad de Ciencias, Universidad Central de Venezuela , Caracas 1020 A, Venezuela.

Abstract

Potassium deposition on TiO2(110) results in reduction of the substrate and formation of loosely bound potassium species that can move easily on the oxide surface to promote catalytic activity. The results of density functional calculations predict a large adsorption energy (∼3.2 eV) with a small barrier (∼0.25 eV) for diffusion on the oxide surface. In scanning tunneling microscopy images, the adsorbed alkali atoms lose their mobility when in contact with surface OH groups. Furthermore, K adatoms facilitate the dissociation of water on the titania surface. The K-(OH) species generated are good sites for the binding of gold clusters on the TiO2(110) surface, producing Au/K/TiO2(110) systems with high activity for the water-gas shift.

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