DFT study of H2O adsorption on TiO2 (110) and SnO2 (110) surfaces

Abstract

The structure and energetics of water adsorption on the rutile TiO 2(110) and SnO2(110) are investigated using the spin-polarized density functional theory formalism. The electron-ion interaction term is described by the projector augmented wave method and the generalized gradient approximation scheme has been adopted to calculate the total energy. The results reveal that in both surfaces, the H2O molecules prefer the 5-fold metal site (Ti or Sn). However, there is a significant difference in the adsorption behavior in terms of chemical bonding. While for TiO 2(110) surface, water molecules are adsorbed without losing its molecular identity, on the SnO2(110) surface water molecules prefer dissociative adsorption. © 2013 American Institute of Physics.