Single Ru Atom Supported on B-Doped Graphyne as an Efficient Electrocatalyst for the Nitrogen Reduction Reaction

Electrocatalytic nitrogen reduction reaction (NRR) is a promising technology for ammonia synthesis under environmental conditions due to its simplicity of operation, high energy conversion, and environmental friendliness. While development of an efficient and stable electrocatalyst is one of the remaining key challenges. In this paper, the electrocatalytic performance of single Ru atoms anchored in Bn-doped graphyne (RuBn@GY) is systematically investigated using density functional theory (DFT) calculations. The results show that RuB@GY is a highly efficient NRR electrocatalyst with a distal and alternating mechanism considered to be the most active catalytic pathway, with a limiting potential of only − 0.53 V. Overall, our study facilitates the NRR reaction by controlling the number and position of the doped B atoms to reduce the limiting potential, and this work provides theoretical guidance for the further development of highly active and stable single-atom catalysts (SACs). Electrocatalytic nitrogen reduction reaction (NRR) is a promising technology for ammonia synthesis under environmental conditions due to its simplicity of operation, high energy conversion, and environmental friendliness.