From DFT Calculations to Dynamic Monte Carlo Simulations. The reactivity of CH_X on the Ru(0001) Surface

摘要

The dissociation of methane and hydrogenation of atomic carbon on the Ru(0001) surface are simulated via the Dynamic Monte Carlo method. First-principle quantum chemical calculations are carried out to predict the binding energies and lateral interactions of adsorbed CH_X species on the Ru(0001) surface. Subsequently, the DFT results are used to parametrise the interactions of these adsorbates on the surfaces. The lateral interactions are assumed to be pairwise additive. The DMC with lateral interaction is compared to a classical Mean Field description and DMC without lateral interactions. The inclusion of lateral interactions induces a radical change to the behavior of the simulation with an increase of the rate of dissociation while the rate of hydrogenation decreases.