Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces

摘要

The density functional LCAO calculations using DFT (PBE) and hybrid HF-DFT (B3LYP) functionals are presented for the electronic and structural properties of bare and hydroxylated low index surfaces of SnO2 crystal. The dissociative and associative water adsorption on (110) and (100) SnO2 surfaces is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. The comparison of plain DFT functionals with the B3LYP hybrid functional shows that, in contrast to former DFT plane-wave calculations (spontaneous dissociation), an associative adsorption of the water molecules becomes possible not only in the case of the (100) surface but also at the most stable (110) surface. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim