Contrasting Oxygen Reduction Reactions on Zero- And One-Dimensional Defects of MoS2 for Versatile Applications

Hao, Yu1; Gong, Peng-Lai1,3; Xu, Li-Chun5; Pu, Jibin1,2; Wang, Liping1; Huang, Liang-Feng1,4

2019

10.1021/acsami.9b14502

ACS Applied Materials and Interfaces   影响因子和分区

19448252

1944-8252

Oxygen reduction reaction (ORR) is a key microscopic process in many electrochemical applications of materials, where the requirements of their ORR performances may vary strikingly, for example, during the uses of MoS2 as an electrocatalyst and anticorrosion/lubricating coating in aqueous/humid environments, ORR should be activated and inhibited, respectively. To reveal a complete ORR profile of MoS2, using first-principles calculations, we examine the stabilities of various possible zero-dimensional point defects on the surface and one-dimensional edge defects and comprehensively explore the ORR activities on pristine MoS2 surface and those defects in acid/alkaline solutions. It is found that the ORRs on the pristine surface and surfaces with point defects always require large overpotentials (>1.0 V), indicating a defect-immune resistance of the planar MoS2 surface against the ORR. However, the ORR overpotentials on edge defects can reach as low as 0.66 V, corresponding to a relatively high activity close to that of the prototypical catalyst Pt (overpotential â¼0.45 V). Such contrasting ORR behaviors of point and edge defects are also understood in depth by analyzing the underlying thermodynamic and electronic-structure mechanisms. This work not only quantitatively explains the performances of MoS2 in both galvanic corrosion and electrochemical catalysis but also provides a useful structure-ORR map that can facilitate adapting the realistic MoS2 to versatile electrochemical applications.
© 2019 American Chemical Society.

transition-metal dichalcogenide defects oxygen reduction reaction galvanic corrosion density functional theory

SCI ; EI

英语

通讯

Chinese Academy of Sciences[U1510132] ; National Science Fund for Distinguished Young Scholars[51825505] ; Ministry of Education Key Projects of Philosophy and Social Sciences Research[] ; Natural Science Foundation of Shanxi Province[2016021030] ; [2019L0309] ; National Natural Science Foundation of China[U1737214]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000502689000102

American Chemical Society

20195007823062

Calculations ; Corrosion resistant coatings ; Defects ; Density functional theory ; Electrocatalysts ; Electrolytic reduction ; Electronic structure ; Galvanic corrosion ; Layered semiconductors ; Oxygen ; Point defects ; Transition metals

Metallurgy and Metallography:531 ; Ore Treatment:533.1 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Mathematics:921 ; Probability Theory:922.1 ; Crystal Lattice:933.1.1 ; Materials Science:951

Web of Science

1.Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo; 315201, China
2.College of Physics and Optoelectronics, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan; 030024, China
3.Key Lab of Advanced Transducers and Intelligent Control System, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan; 030024, China
4.Department of Physics, Southern University of Science and Technology, Shenzhen; 518000, China
5.Department of Materials Science and Engineering, Northwestern University, Evanston; IL; 60208, United States

Hao, Yu,Gong, Peng-Lai,Xu, Li-Chun,et al. Contrasting Oxygen Reduction Reactions on Zero- And One-Dimensional Defects of MoS2 for Versatile Applications[J]. ACS Applied Materials and Interfaces,2019,11(49):46327-46336.

Hao, Yu,Gong, Peng-Lai,Xu, Li-Chun,Pu, Jibin,Wang, Liping,&Huang, Liang-Feng.(2019).Contrasting Oxygen Reduction Reactions on Zero- And One-Dimensional Defects of MoS2 for Versatile Applications.ACS Applied Materials and Interfaces,11(49),46327-46336.

Hao, Yu,et al."Contrasting Oxygen Reduction Reactions on Zero- And One-Dimensional Defects of MoS2 for Versatile Applications".ACS Applied Materials and Interfaces 11.49(2019):46327-46336.