•  
  •  
 
Nano Research

Article Title

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

Authors

Shuyang Zhao, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
Ke Wang, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
Xiaolong Zou, Tsinghua-Berkeley Shenzhen Institute (TBSI), Tsinghua University, Shenzhen 518055, China
Lin Gan, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
Hongda Du, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
Chengjun Xu, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
Feiyu Kang, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China
Wenhui Duan, Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China
Jia Li, Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China Shenzhen Geim Graphene Center, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China

Keywords

transition metal dichalcogenides, fuel cells, oxygen reduction reaction, strain, density functional theory (DFT) calculations

Abstract

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.

Graphical Abstract

Publisher

Tsinghua University Press

Share

COinS