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 Mo2B2 applied to the electrochemical nitrogen reduction reaction (NRR) by the first principles calculation is studied. It is found that 2D Mo2B2 can form different adsorption structures which have different electronic properties, and active N2 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 N2 adsorbed obliquely on 2D Mo2B2, 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.

Computational Screening of 3 d Transition Metal Atoms Anchored on Defective Graphene for Efficient Electrocatalytic N2 Fixation

“…Wang et al . reported the catalytic effect of 2D Mo 2 B 2 in the electrochemical NRR and revealed a lowest overpotential of 0.34 V when N 2 adsorbed obliquely on 2D Mo 2 B 2 [7] . In similar fashion, we previously reported that Fe 2 B 2 promotes N 2 adsorption and accelerates electron transfer by an enzymatic mechanism with lower limiting potential (−0.44 V) is used to activate the NRR [8]…”

“…Recently, a large number of experimental [1][2][3][4][5] and theoretical studies [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] have shown that the electrochemical nitrogen reduction reaction (NRR) is a feasible method for the synthesis of NH 3 . The main advantages of this route are that protons in solution are the hydrogen source rather than expensive and dangerous hydrogen, and that the electrocatalytic process proceeds smoothly under ambient conditions.…”

First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction

“…It is the combination of electrochemical and catalyst and has been widely used in oxygen reduction reaction, carbon dioxide reduction reaction, nitrogen reduction reaction (NRR), and so on. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] The advantages of electrocatalytic NH 3 synthesis are that water can be used as hydrogen source directly under ambient conditions, the working potential is low, and electric energy can be provided by clean energy to avoid pollution caused by fossil fuel combustion, which is one of the ideal solutions to environmental and energy problems. It has not only important scientific significance but also potential application value and good development prospects.…”

Recent Advances in MOF‐Based Materials for Photocatalytic Nitrogen Fixation

“…Recently, light‐driven nitrogen fixation for ammonia synthesis catalyzed by MOFs has received more attention. In contrast to metal oxides, metal sulfides, BiOX (X=Cl, Br, I), and carbonaceous materials, MOFs have been considered to ideal candidates for nitrogen fixation photocatalyst due to the following advantages: [66–71,74–78] 1) The porous structure of MOFs allows nitrogen to participate in the reduction reaction in the pore channels, thereby shortening the transmission distance of photo‐generated electrons and improving the photocatalytic efficiency. 2) Both metal centers and organic ligands in MOFs present high adjustability.…”