Theoretical Analysis of Photocatalytic Interaction Between TiO2 Cluster and H2O

Ab initio MO calculations were performed for the (rutile TiO2 cluster)/H2O bimolecular system at the ground state and with the single excitation configuration interaction (CIS) method to clarify the electronic state of photocatalytic interaction between H2O and Ti-site of rutile TiO2 (110) surface. We obtained stabilization energies for (H2O⋅⋅⋅Ti-site), and (HO⋅⋅⋅Ti-site) of rutile TiO2 cluster interaction models as 28.5 and 88.2 kJ/mol, respectively at the ground state in the restricted Hartree-Fock (RHF) approximation. The theoretical absorption energies for these interaction systems with CIS method may predict the experimental ones.