Surface stabilization of hexagonal WO3 by non-metallic atoms: A DFT study

In this paper, a density functional theory (DFT) calculation is conducted to explore how non-metallic atom (H, N, O, F, Cl, Br and I) adsorption can affect the surface stabilization of hexagonal phase tungsten oxide (h-WO3). The results indicated that the surface stabilities and surface chemistry of h-WO3 are strongly influenced by the adsorbed non-metallic atoms. Specially, Br is believed to be the most appropriate element to obtain highly reactive (1 1 0) surface exposed h-WO3. Apparently, this study can highlight new direction for controlled synthesis of metal oxide crystals.