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A molecular orbital analysis based on the extended Huckel calculations has been carried out to study the OH bond activation of water on the TiO 2(110) surface. H2O binds with its axis perpendicular to the surface on top of the five-coordinate Ti 4+ atom via its 3a1 orbital. In this bonding situation, the two-coordinated bridging O 2 - atom (Ob, basic site) on TiO 2(110) is too distant from an H atom of water to form hydrogen-bonding interactions with water that facilitate O-H bond cleavage. It has been elucidated that the O-H bond is appreciably weakened when the water molecule is tilted to give a hydrogen bond with the O b atom. This mechanism includes mutual transfer of electron density from the 3a1 orbital of the water molecule to the Ti 4+ 3dz2 orbital and from the O b p orbitals to the LUMO 2b1 of the adsorbed water molecule. This should result in lengthening of the O-H bond in the surface complex and the subsequent dissociation into the fragments OH and H.

Molecular Orbital Anaysis of Water Activation on TiO2(110) Surface

Molecular Orbital Anaysis of Water Activation on TiO₂(110) Surface