Atomistic Mechanisms of Single Atom Catalysis on Graphene for CO_2 Reduction

摘要

Single metal atoms embedded in N doped graphene have attracted extensive interest as catalysts for carbon dioxide reduction. Although DFT calculations based on computational hydrogen electrode mode have been widely used to study the atomistic mechanisms, these calculations fail to reproduce/explain some of the important experimental observations/results. Consequently, it is unclear what is the atomic structure of the active site.