Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction

Abstract

NH3 is an indispensable raw material for the synthesis of life compounds, as well as an intermediate of energy storage materials with high hydrogen content and clean energy carrier. Recently, with the development of electrocatalytic nitrogen reduction reaction (NRR), a new method of green and efficient NH3 synthesis has been found. The key of this method is to design the catalyst with high activity and selectivity. Herein, the catalytic activity of noble metal single atom supported on B2C3P (NM@B2C3P) as electrocatalysts for the NRR was explored by using the first-principles calculation. And the main basis for characterizing the catalyst activity was determined, Ir@B2C3P was successfully screened, which not only have thermodynamic stability, but also exhibit excellent NRR activity with low energy barrier of 0.513 eV and good selectivity. Meanwhile, the analysis of electronic properties also revealed the reason for the high catalytic activity.