Yang Lei, Chen Fengxiang, Song Erhong, Yuan Zhifei, Xiao Beibei
School of Energy and Power Engineering, Jiangsu University of Science and Technology, 212003, Zhenjiang, Jiangsu, China.
The State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai, 200050, P. R. China.
Chemphyschem. 2020 Jun 16;21(12):1235-1242. doi: 10.1002/cphc.202000147. Epub 2020 May 8.
Developing efficient electrocatalysts for nitrogen reduction reaction (NRR) at ambient conditions is crucial for NH synthesis. In this manuscript, the NRR performance of the transition metal anchored MoS monolayer with 1T atomic structure (1T-MoS ) is systematically evaluated by density functional theory computations. Our results reveal that the V decorated 1T-MoS exhibits the outstanding catalytic activity toward NRR via distal mechanism where the corresponding onset potential is 0.66 V, being superior to the commercial Ru material. Furthermore, the powerful binding energy between the V atom and the 1T-MoS provides the good resistance against clustering of the V dopant, indicating its stability. Overall, this work provides a potential alternative for the application of NH synthesis.
开发用于在环境条件下进行氮还原反应（NRR）的高效电催化剂对于氨合成至关重要。在本论文中，通过密度泛函理论计算系统地评估了具有1T原子结构的过渡金属锚定MoS单层（1T-MoS ）的NRR性能。我们的结果表明，V修饰的1T-MoS通过远端机制对NRR表现出出色的催化活性，其相应的起始电位为0.66 V，优于商业Ru材料。此外，V原子与1T-MoS之间强大的结合能提供了对V掺杂剂聚集的良好抗性，表明其稳定性。总体而言，这项工作为氨合成的应用提供了一种潜在的替代方案。
