14 research outputs found
The Adsorption of H2O on TiO2 and SnO2(110) Studied by First-Principles Calculations
First-principles calculations based on density functional theory and the
pseudopotential method have been used to investigate the energetics of HO
adsorption on the (110) surface of TiO and SnO. Full relaxation of all
atomic positions is performed on slab systems with periodic boundary
conditions, and the cases of full and half coverage are studied. Both molecular
and dissociative (HO OH + H) adsorption are treated,
and allowance is made for relaxation of the adsorbed species to unsymmetrical
configurations. It is found that for both TiO and SnO an unsymmetrical
dissociated configuration is the most stable. The symmetrical molecularly
adsorbed configuration is unstable with respect to lowering of symmetry, and is
separated from the fully dissociated configuration by at most a very small
energy barrier. The calculated dissociative adsorption energies for TiO and
SnO are in reasonable agreement with the results of thermal desorption
experiments. Calculated total and local electronic densities of states for
dissociatively and molecularly adsorbed configurations are presented and their
relation with experimental UPS spectra is discussed