Group VB transition metal dichalcogenides for oxygen reduction reaction and strain-enhanced activity governed by p-orbital electrons of chalcogen

Developing alternative oxygen reduction reaction (ORR) catalysts to replace precious Pt-based metals with abundant materials is the key challenge of commercial application of fuel cells. Owing to their various compositions and tunable electronic properties, transition metal dichalcogenides (TMDs) ha...

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Bibliographic Details
Published in:Nano research 2019-04, Vol.12 (4), p.925-930
Main Authors: Zhao, Shuyang, Wang, Ke, Zou, Xiaolong, Gan, Lin, Du, Hongda, Xu, Chengjun, Kang, Feiyu, Duan, Wenhui, Li, Jia
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Biomedicine
Biotechnology
Catalysis
Catalysts
Catalytic activity
Chalcogenides
Chemical reduction
Chemistry and Materials Science
Condensed Matter Physics
Density functional theory
Electrodes
Energy
Engineering
Fuel cells
Laboratories
Materials Science
Metals
Molybdenum
Nanotechnology
Niobium
Oxygen
Oxygen reduction reactions
Platinum
Research Article
Symmetry
Tantalum
Transition metal compounds
Transition metals
Volcanoes
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Summary:Developing alternative oxygen reduction reaction (ORR) catalysts to replace precious Pt-based metals with abundant materials is the key challenge of commercial application of fuel cells. Owing to their various compositions and tunable electronic properties, transition metal dichalcogenides (TMDs) have the great potential to realize high-efficiency catalysts for ORR. Here, various 3R-phase dichalcogenides of group VB and VIB transition metals (MX 2 , M = Nb, Ta, Mo, W; X = S, Se, Te) are investigated for ORR catalysts by using density functional theory calculations. The computed over-potentials of group VB TMDs are much less than those of group VIB TMDs. For group VB TMDs, a volcano-type plot of ORR catalytic activity is established on the adsorption energies of *OH, and NbS 2 and TaTe 2 exhibit best ORR activity with an over-potential of 0.54 V. To achieve even better activity, strain engineering is performed to tune ORR catalytic activity, and the minimum over-potential of 0.43 V can be realized. We further demonstrate that the shift of p orbital center of surface chalcogen elements under strain is responsible for tuning the catalytic activity of TMDs.
ISSN:1998-0124
1998-0000
DOI:10.1007/s12274-019-2326-7