A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2

Abstract 2D MBene has similar properties to MXene, and it has received widespread attention as an efficient ammonia synthesis catalyst. Herein, the catalytic effect of 2D Mo 2 B 2 applied to the electrochemical nitrogen reduction reaction (NRR) by the first principles calculation is studied. It is found that 2D Mo 2 B 2 can form different adsorption structures which have different electronic properties, and active N 2 molecules effectively. These different structures have different catalytic mechanism on the NRR process. In addition, the possibility of NRR reactions on these structures is explored and it is found that when N 2 adsorbed obliquely on 2D Mo 2 B 2 , it has the lowest overpotential (0.34 V). This work provides important reference for exploring more excellent NRR catalysis in experiments and expands the application of transition metal borides in catalysis.