DFT study of the defective carbon materials with vacancy and heteroatom as catalyst for NRR

Ammonia (NH3) is recognized as a chemical substance that is very important for the development of human society. At present, the traditional industrial synthetic ammonia process is Haber-Bosch, which has some shortcomings such as low conversion rate, high energy consumption and greenhouse gas emission. Therefore, the search for new synthetic ammonia methods has attracted the attention of many scientific researchers. In this work, we use density functional theory (DFT) to explore vacancy and heteroatom (N, S) doped defective carbon materials suitable for catalyzing nitrogen reduction reaction (NRR). The introduction of vacancy defect, N or S atom doping graphene can improve the reactivity of graphene. In addition, the high activity sites of defective graphene mainly distribute on the carbon atoms at the upper left edge, the right edge and the lower edge. The research results theoretically determine the effect of different doping methods, doping positions and quantities on material properties, and provide theoretical basis and guidance for exploring new carbon catalysts.