KMS Shanghai Institute of Ceramics，Chinese Academy of Sciences
| Bond Electronegativity as Hydrogen Evolution Reaction Catalyst Descriptor for Transition Metal (TM = Mo, W) Dichalcogenides | |
| Ran, NA; Qiu, WJ; Song, EH; Wang, YW; Zhao, XL; Liu, Z; Liu, JJ | |
| 2020-02-11 | |
| Source Publication | CHEMISTRY OF MATERIALS
 |
| ISSN | 0897-4756 |
| Issue | 3Pages:1224 |
| Subtype | Article |
| Abstract | Two-dimensional transition metal (TM) disulfides have emerged as promising nonprecision catalysts for hydrogen evolution reactions (HERs) because they have exhibited tunable electrocatalytic activity at different sites. However, the design of efficient catalytic sites is still limited to the trial-and-error stage, largely due to the lack of rational design principles. Here, we present a universal principle to evaluate HER catalytic activity of the various MoS2 structures such as TM-substitute, S-vacancy, Mo-edge, and S-edge, based on high-throughput first-principles calculations. We reveal that their catalytic activity has a fundamental relationship with the bonding characteristics of the local environment, such as valence electron number, bond electronegativity, and bond distance. Some catalytic activity predicted by the design principle is consistent with the available experimental data. The design principle elucidates the intrinsic nature of electrocatalysis is electron transfer capacity from a catalytic structure to a hydrogen atom. More importantly, the design principle based on MoS2 can be extended to other transition metal disulfides with the same valence electron amounts. Through the design principle, we find many possible catalysts such as Zn@S-vacancy@MoS2, Zn@Mo-edge@MoS2, Y@S-edge@MoS2, Zn/Ag@W-edge@WS2, Ru/Zn@substitute-W@WS2, and Pd@S-vacanay@WS2, which may achieve a highly efficient catalytic activity. These findings provide important insight toward understanding catalytic properties and serve as design principles for new catalysts. |
| DOI | 10.1021/acs.chemmater.9b04377 |
| WOS Keyword | OXYGEN REDUCTION ; SULFUR VACANCIES ; ACTIVE-SITES ; BASAL-PLANE ; LAYER MOS2 ; EDGE SITES ; WATER ; ELECTROCATALYST ; SURFACE ; CO |
| Language | 英语 |
| WOS Research Area | Chemistry ; Materials Science |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sic.ac.cn/handle/331005/28312 |
| Collection | 中国科学院上海硅酸盐研究所 |
| Recommended Citation GB/T 7714 | Ran, NA,Qiu, WJ,Song, EH,et al. Bond Electronegativity as Hydrogen Evolution Reaction Catalyst Descriptor for Transition Metal (TM = Mo, W) Dichalcogenides[J]. CHEMISTRY OF MATERIALS,2020(3):1224. |
| APA | Ran, NA.,Qiu, WJ.,Song, EH.,Wang, YW.,Zhao, XL.,...&Liu, JJ.(2020).Bond Electronegativity as Hydrogen Evolution Reaction Catalyst Descriptor for Transition Metal (TM = Mo, W) Dichalcogenides.CHEMISTRY OF MATERIALS(3),1224. |
| MLA | Ran, NA,et al."Bond Electronegativity as Hydrogen Evolution Reaction Catalyst Descriptor for Transition Metal (TM = Mo, W) Dichalcogenides".CHEMISTRY OF MATERIALS .3(2020):1224. |
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