PHOTOCATALYTIC PROPERTIES OF [POLYMERIZED NORMAL-BUTYL-ORTHO-TITANATE+HYDROGEN PEROXIDE] COMPLEX ON THE DECOMPOSITION OF WATER

The electronic structure of the [pol-Ti(OBu)4 + H2O2] complex, which is formed during the photolysis of water over [pol-Ti(OBu)4 + CH3OH] complex on silica gel, is elucidated in detail from the photocatalytic standpoint by DV-X-alpha cluster calculations. The numerical results reveal the appearance of a localized state (active site) similar to that of the [pol-Ti(OBu)4 + CH3OH] complex. The [Ti(OBu)(OH)(OH)4]2- cluster, which substitutes a hydroxyl group for the (OOH) group, exhibits an electronic structure very close to that of the [Ti(OBu)(OMe)(OH)4]2- cluster (A1 or A2), which was studied previously. A reduction in photocatalytic activity for the water decomposition is discussed.