Water adsorption and dissociation on titania surfaces with ReaxFF

Researchers from Penn State studied the adsorption and dissociation of water on various anatase surfaces and rutile (110) at various coverages with a newly developed reactive force field. The reactive MD calculations agree with previous DFT and experimental results.

The complex water distribution on titania surfaces depends not only on the interaction with the adsorption sites but also on the water-water interactions between the adjacent layers. The strength of these water-water interactions correlates with the extent of water dissociation on these TiO2 surfaces.

ReaxFF snapshot water on titania

Dissociative (green) and associatively (blue) adsorbed water molecules on a rutile (110) surface. Snapshot of a reactive MD simulation at 3ML coverage.

See also: ReaxFF tutorials, ReaxFF training course, parameterization with MCFF

ReaxFF, reactive dynamics, VDOS

M. Raju, S.Y. Kim, A. C. T. van Duin, and K. A. Fichthorn, ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces J. Phys. Chem. C 117, 10558–10572 (2013)

Key concepts