Metropolis Monte Carlo Search for Non-Precious Metal Catalyst Active Site Candidates

Non-precious metal oxygen-reduction catalysts have the potential to out-perform the rare and expensive platinum group metals used for oxygen reduction reaction at the cathode of low temperature polymer electrolyte fuel cells. Understanding and optimizing non-precious metal catalyst activity is dependent upon an atomistic understanding of active site structures. Unfortunately, there exists a tremendously large configurational active site search space comprised of C, N, Fe (and/or Co), and a variety of edge termination and defect structures. We here present a stochastic search methodology that we have developed and applied to identification of candidate structure attributes using graphene as a template matrix material.