Atomistic Understanding of Single Metal Atom in Nitrogen Doped Graphene for Electrocatalysis

Single metal atoms embedded in nitrogen doped graphene (M-N-C) are promising electrocatalysts for various reactions. However, the atomistic understanding of the catalytic mechanism is often limited due to the use of simplified models. I will present our recent efforts in developing and applying atomistic simulation methods to understand the M-N-C. Particularly, by including the explicit solvation and surface charge into the model, and by calculating the activation energies, we obtain new insights about the active site in Ni-N-C for CO2 reduction, why Co-N-C can reduce O2 to H2O2 rather than H2O, and what is the rate-limiting step of oxygen reduction on Fe-N-C. These insights can guide the design of new electrocatalysts.