2020 Volume 63 Issue 8 Pages 413-418
We investigated oxygen reduction reaction (ORR) activity of Pt single atoms and Pt sub-nano clusters (Pt1, Pt2 Pt3) on pristine and various light-element doped graphene using first-principles calculations based on density functional theory. We revealed that ORR activity of these systems shows so-called volcano plot with adsorption energy of an OH which is an ORR intermediate as well as bulk metal catalysts. Additionally, we note that ORR activity of Pt1 is higher than those of Pt2 and Pt3, and a support effect caused by light-elements doped graphene is more clearly observed in the cases of Pt1. Therefore, the combination of Pt1 and proper light-element doped graphene support is a promising candidate for designing a new catalyst that competes with the current fuel cell catalyst ; bulk Pt catalyst.