Hahn, Konstanze R.; Tricoli, Antonio; Santarossa, Gianluca; Vargas, Angelo; Baiker, Alfons
Both associative and dissociative H2O adsorption on SnO2(110), TiO2(110), and Ti-enriched Sn1-xTixO2(110) surfaces have been investigated at low (1/12 monolayer (ML)) and high coverage (1 ML) by density functional theory calculations using the Gaussian and plane waves formalism. The use of a large supercell allowed the simulation at low symmetry levels. On SnO2(110), dissociative adsorption was favored at all coverages and was accompanied by stable associative H2O configurations. Increasing the...[Show more]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.