▎ 摘　　要

In this study, the catalytic reduction reaction of NO (directly) without the presence of ammonia (NH3) was studied on the Ni-embedded graphene (Ni@GN) layer using periodic Density Functional Theory (DFT) calculations. Ni-embedded graphene surface can be synthesized experimentally and it is predicted that it will cost much less than single crystal surfaces due to the economic usage of the transition metal atoms. First of all, by optimizing the geometric structure of the Ni@GN layer, crucial geometric features and electron density differences (EDD) were obtained. Based on the different adsorption configurations of NO molecule, the reduction reaction was investigated by Langmuir-Hinshelwood (L-H) and Eley-Rideal (E-R) based mechanisms. Finally, N2O degradation was analyzed in detail. It is shown that the Eley-Rideal model is a more dominant mechanism on the Ni@GN surface than the other model. In addition, all proposed reaction pathways for NO reduction are exothermic. This information can be used for the research and development of graphene-based materials for NO reduction; paves the way for finding new Ni-based catalysts based on active single transition metal atom embedded on different kind of defects.