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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 PublicationCHEMISTRY OF MATERIALS
ISSN0897-4756
Issue3Pages:1224
SubtypeArticle
AbstractTwo-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.
DOI10.1021/acs.chemmater.9b04377
WOS KeywordOXYGEN REDUCTION ; SULFUR VACANCIES ; ACTIVE-SITES ; BASAL-PLANE ; LAYER MOS2 ; EDGE SITES ; WATER ; ELECTROCATALYST ; SURFACE ; CO
Language英语
WOS Research AreaChemistry ; Materials Science
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://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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