Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

We have investigated the potential catalytic activity of a single Ni atom incorporated with pyridinic nitrogen graphene (Ni-3N-G) in CO oxidation with first-principles calculations. It is found that the reaction pathway would start with the Langmuir-Hinshelwood mechanism, and followed the progress of CO oxidation with a remaining atomic O. The barriers for the formation and dissociation of a peroxo-type intermediate OOCO are 0.61 and 0.51 eV, respectively. The barrier that the remaining atomic O oxidizes CO is only 0.26 eV, which makes Ni-3N-G regenerate. The results imply that the low-cost Ni-3N-G is a prospective catalyst without noble metal for CO oxidation at room temperature.