A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2

• DOI: 10.1002/adts.202100003
• Publication Date: 2021-03-26T08:28:54Z
• Authors: Jia Wang; Chaozheng He; Jinrong Huo; Ling Fu; Chenxu Zhao
• Keywords: Overpotential; Ammonia production; Selective catalytic reduction

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