Formation of water at a Pt(111) surface: A study using reactive force fields (ReaxFF)

In this paper, we report preliminary studies of formation of water from molecular oxygen and hydrogen. Using a series of atomistic simulations carried at finite temperature, we describe the dynamics of water formation at a Pt catalyst using a new reactive ReaxFF potential. By performing a series of studies, we obtain statistically meaningful trajectories to extract rate constants of water formation. This allows an estimate for the activation energy during water formation, which is found to be in reasonable agreement with the activation barrier calculated by restraint driven molecular dynamics simulation of water formation at the Pt surface.