▎ 摘　　要

The low operating temperature, high efficiency and noble-metal-free are the goal of the ideal catalysts. In present study, an efficient noble-metal-free catalyst for CO oxidation with a single cobalt atom incorporated with pyridinic nitrogen graphene (Co-N-3-gra) is proposed. The catalytic activity for CO oxidation via various mechanisms on the Co-N-3-gra catalyst is investigated using the first-principles method. It is found that the CO oxidation occurs preferably following the Langmuir-Hinshelwood mechanism (CO + O-2 -> OOCO -> CO2 + O) with an energy barrier of 0.86 eV for the rate-limiting step of OOCO formation. Our findings prove that the activity of noble-metal-free Co-N-3-gra catalyst is comparable to or even higher than some other single noble-metal-graphene based catalysts. (C) 2016 Published by Elsevier B.V.