A high performance catalyst for methane conversion to methanol: graphene supported single atom Co

Abstract

Employing first principles calculations, we show a two-step reaction mechanism for direct methane oxidation to methanol over a single atom Co-embedded graphene (Gr) catalyst, with N₂O as the O-donor molecule. C–H activation is the rate-limiting step. The high reaction activity and selectivity under mild conditions were predicted for this catalyst.