Adsorbate-adsorbate interactions

An important aspect of simulating catalytic reactions is to do so under the actual conditions at which the reaction takes place. Often catalytic surfaces are crowded, and this crowding leads to a significant repulsion between the adsorbed species.

Accurate modeling of the catalytic reaction will thus entail understanding how these repulsions affect coverages, reaction barriers and reaction rates. We establish models to take such effects into account in catalytic trend studies.