Quasi-equilibrium predictions of water desorption kinetics from rapidly-heated metal oxide surfaces.

Controlling sub-microsecond desorption of water and other impurities from electrode surfaces at high heating rates is crucial for pulsed power applications. Despite the short time scales involved, quasi-equilibrium ideas based on transition state theory (TST) and Arrhenius temperature dependence have been widely applied to fit desorption activation free energies. In this work, we apply molecular dynamics (MD) simulations in conjunction with equilibrium potential-of-mean-force (PMF) techniques to directly compute the activation free energies (Δ*) associated with desorption of intact water molecules from FeOand CrO(0001) surfaces.