Full-coverage adsorption of water on SnO2(1 1 0): the stabilisation of the molecular species

This paper presents first-principles calculations of the full-coverage (1 ML) adsorption of water on the perfect (1 1 0) surface of SnO2. The calculations utilise a large 2×2 surface unit cell, in order to investigate a variety of different possible adsorption combinations of molecular and dissociated species. It is found that molecular water is stable on the surface but only up to configurations comprising half-and-half molecularly and dissociatively adsorbed species. Furthermore, molecularly adsorbed water is only stable in certain geometric configurations; chains of molecularly adsorbed species along [0 0 1] are found to dissociate.