Lateral Interactions the Simulation of Overall Surface Reaction Rates

4 Lateral Interactions the Simulation of Overall Surface Reaction Rates 

Reactant or product states of surface reactions are often (de-)stabilized by the presence of other adsorbates. This implies a change in the reaction energy as a function of overlayer composition. The Brpnsted-Evans-Polanyi relation again provides an elegant procedure to estimate the effect of lateral interactions on changes in the activation energies. 

The change in the activation energy due to lateral interactions is seen to be simply proportional to the difference of the lateral interaction energies of the reaction intermediates 

A nice example of such an effect is given by the recombination of CO with adsorbed O on the Pd(lll) surface as studied by Zhang and With respect to the reverse 

By properly including the lateral interactions between adsorbed species into a dynamic or kinetic Monte Carlo algorithm, one can simulate the response of different experimental protocols including the simulation of temperature-programmed desorption (TPD) and temperature-programmed reaction (TPR) spectroscopy, steady-state and transient kinetics. The application of dynamic or kinetic Monte Carlo simulation thus offers a more 

---