The adsorption of small molecules on the TiO2 anatase(101) surface by first-principles molecular dynamics

The (101) surface of the TiO2 anatase polymorph and its interaction with small Brdnsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H2O and H2S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers.