(478h) An Atomic-Scale View for Electrocatalysis

Electrocatalysis is typically taking place in a rather complex environment. Modeling of electrocatalytic reactions on a variety of catalytic materials offers to opportunity to dissect contributions from different factors present in the complex catalytic environment. In this talk, we will discuss insights derived from examples whereby non-PGM single atom catalysts embedded in N-doped graphene can catalyze important reactions (e.g. ORR, OER, HOR). A combination of first-principles calculations with microkinetic modeling elucidates the role of non-innocent spectator intermediates in explaining catalytic activity observed in experiments. Time permitting, we may also discuss aspects of ORR on gold surfaces.