期刊论文

Wei, Xiaolin(xlw@xtu.edu.cn)

英文

Chemical Physics Letters

0009-2614

2022

802

139752

10.1016/j.cplett.2022.139752

This work is supported by National Natural Science Foundation of China (No. 11774298, 52073243), Foundation of Hunan Educational committee (No.16A203, and 2019JJ50148), The science and technology innovation Program of Hunan Province (2020RC1009), The Science and Technology Plan Project of Hengyang City, (No. 202150083393), The Hunan Provincial Natural Science Foundation of China (No. 2020JJ4147), The Research Foundation of Education Bureau of Hunan Province, China (Grant No.19B076). The work was carried out at National Supercomputer Center in Tianjin, and the calculations were performed on Tianhe new generation Supercomputer.

本校为通讯机构

Here, the performance of X vacancy of Mo6X6 (X = S, Se, Te) nanowires on nitrogen reduction reaction is investigated by DFT. Interestingly, the microstrain induced by X vacancy can adjust the electronic properties of nanowires, which enhances the adsorption and activation of N2 molecules. Particularly, Gibbs energy change proves that X vacancy can significantly reduce the limiting potential to −0.26 V for Sv-Mo6S6, −0.42 V for Sev-Mo6Se6, and −0.44 V for Tev-Mo6Te6. This lower limiting potential mainly depends on the position of d-band cente...