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

摘要

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 nonprecious 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.