Simulating Catalysis on Bimetallic Substrates

1. Craig Plaisance Department of Chemical Engineering University of Virginia Research Goal: Use a combination of density functional theory and kinetic Monte Carlo to simulate catalytic reactions over bimetallic substrates. Payoff: Be able to extend dft results to study the complex systems that occur in real-world catalysis. Simulating Catalysis on Bimetallic Substrates Figure 1: Adsorption site on a bimetallic catalyst • Results: • The following perturbations are close to additive for the change in the energies of adsorbates and transition states • composition of the adsorption ensemble • composition of the metal ligands surrounding the ensemble • other adsorbates in the same vicinity • This means that these effects can be considered seperately in our model Approach: Use dft to develop a simplified quantitative model of binding energies and activation barriers on bimetallic surface ensembles. Develop a kmc code to implement these models. Use the kmc code to study bimetallic catalytic systems and gain qualitative insight into the fundamentals of bimetallic catalysis.