Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations

Periodic (CASTEP and DMol 3 ) and cluster (Gaussian 98 and DMol 3 ) ab initio calculations were carried out to develop force field parameters for the system Ti−O−H to model TiO 2 −H 2 O interfaces. A force field was derived from previously existing force fields for bulk TiO 2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti−O−H bonding, and H-bonding on TiO 2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of α-TiO 2 (rutile).