Mechanism of sulfur vacancies and doping in 1 T'-MoS2 toward the evolution of hydrogen

• Published in: Chemical physics letters Vol. 787; p. 139231
• Main Authors: Zhou, Jing, Chen, Junyu, Chen, Shuxuan, Wu, Yu, Cao, Jiamu, Zhang, Yufeng
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2022
• Subjects: 1T'-phase MoS2; Doping; First principle; Hydrogen evolution reaction; Hydrogen evolution reaction; 1T'-phase MoS2; First principle; Doping
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2021.139231

[Display omitted] •1. Revealed the mechanism of HER on doped-1 T' MoS2 and S-defect 1 T' MoS2.•2. Studied the optimization mechanism of appropriate doping for HER on 1 T' MoS2.•3. Found Ni doping could make up for the negative effect brought by S defects.•4. Provided theoretical basis for MoS2-based materials on HER applications. Due to the high activity, MoS2 is promising in replacing Pt-based electrocatalysts in hydrogen evolution reaction (HER) applications. However, the poor conductivity and fewer activity sites of 2H-MoS2 impede its practical application. The overall performance of 1 T'-MoS2 still has gaps to those Pt-based electrocatalysts. Thus, in this work, methods of doping and introducing defects were attempted to further improve the HER performance of 1 T'-MoS2. Through first-principle methods, the mechanism of HER on 1 T'-MoS2 with dopants or defects was analyzed. We found that Ni doping can further optimize the HER performance of 1 T'-MoS2.