A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2,Advanced Theory and Simulations

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A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-03-26 , DOI: 10.1002/adts.202100003
Jia Wang _{1,

2} , Chaozheng He _{1,

2} , Jinrong Huo ₃ , Ling Fu ₄ , Chenxu Zhao _{1,

2}

Affiliation

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.

中文翻译：

Mo2B2可能的N2还原机理的理论评估

2D MBene具有与MXene类似的性质，作为一种高效的氨合成催化剂已受到广泛关注。在此，通过第一原理计算研究了将2D Mo ₂ B ₂应用于电化学氮还原反应（NRR）的催化作用。发现2D Mo ₂ B ₂可以形成具有不同电子性质的不同吸附结构，并能有效地活化N ₂分子。这些不同的结构在NRR过程中具有不同的催化机理。另外，探索了在这些结构上发生NRR反应的可能性，并且发现当N ₂倾斜地吸附在2D Mo ₂ B _2上时，它的最低电势最低（0.34 V）。这项工作为探索更优异的NRR催化实验提供了重要参考，并扩展了过渡金属硼化物在催化中的应用。

更新日期：2021-05-05

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