Computational investigation of water and oxygen adsorption on the anatase TiO2 (100) surface

摘要

In this work, a computational technique based on semiempirical SCF MO method MSINDO, has been adopted for adsorption of water and oxygen molecules on the anatase TiO2 (100) surface. We employed free and saturated cluster models for simulation of TiO2 (100) surface. In accordance with other experimental and theoretical methods, the adsorption of dissociated form of water molecule is energetically more favoured than that of molecular form. Furthermore, the hydrogen bonding of water molecule with surface titanium ion plays a significant role in stabilization of water molecule adsorption. We have also investigated the adsorption of atomic and molecular, singlet and superoxide, oxygen. The results reveal that, the adsorption of atomic and molecular oxygen on TiO2 (100) surface is energetically possible. Further, the peroxo type adsorption of molecular oxygen at four-fold coordinated titanium (Ti-4c) atom, being predominant.