Research Article

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2019, 12(4): 925–930

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https://doi.org/10.1007/s12274-019-2326-7

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

Shuyang Zhao1,2, Ke Wang1,2, Xiaolong Zou3 (*), Lin Gan1,2 (*), Hongda Du1,2, Chengjun Xu1,2, Feiyu Kang1,2, Wenhui Duan4, and Jia Li1,2 (*)

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1 Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
2 Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
3 Tsinghua-Berkeley Shenzhen Institute (TBSI), Tsinghua University, Shenzhen 518055, China
4 Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China

Keywords: transition metal dichalcogenides, fuel cells, oxygen reduction reaction, strain, density functional theory (DFT) calculations
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  • Abstract
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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 (MX2, 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 NbS2 and TaTe2 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.
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Group VB transition metal dichalcogenides for oxygen reduction reaction and strain-enhanced activity governed by p-orbital electrons of chalcogen. Nano Res. 2019, 12(4): 925–930 https://doi.org/10.1007/s12274-019-2326-7

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