近期，公司教师肖蓓蓓（通讯），研究生吴静、杨磊、刘昕等的研究成果“Transition metal decorated bismuthene for ammonia synthesis: A density functional theory study”在《Chinese Chemical Letters》（IF=9.1）上发表。

近期，公司教师肖蓓蓓（通讯），研究生吴静、杨磊、刘昕等的研究成果“Transition metal decorated bismuthene for ammonia synthesis: A

density functional theory study”在《Chinese Chemical Letters》（IF=9.1）上发表。

论文简介如下：

The electrochemical nitrogen reduction reaction (NRR) for the ammonia production under ambient conditions is regarded as a sustainable alternative to the industrial Haber–Bosch process. However, the electrocatalytic systems that efficiently catalyze nitrogen reduction remain elusive. In the work, the nitrogen reduction activity of the transition metal decorated bismuthene TM@Bis is fully investigated by means of density functional theory calculations. Our results demonstrate that W@Bis delivers the best efficiency, wherein the potential-determining step is located at the last protonation step of ^∗NH₂ + H⁺ + e^– →^∗NH₃ via the distal mechanism with the limiting potential U_L of 0.26 V. Furthermore, the dopants of Re and Os are also promising candidates for experimental synthesis due to its good selectivity, in despite of the slightly higher U_L of NRR with the value of 0.55 V. However, the candidates of Ti, V, Nb and Mo delivered the relative lower U_L of 0.35, 0.37, 0.41 and 0.43 V might be suffered from the side hydrogen evolution reaction. More interestingly, a volcano curve is established between U_L and valence electrons of metal elements wherein W with 4 electrons in d band located at the summit. Such phenomenon originates from the underlying acceptance-back donation mechanism. Therefore, our work provides a fundament understanding for the material design for nitrogen reduction electrocatalysis.

全文下载：

https://www.sciencedirect.com/science/article/abs/pii/S1001841722006660