Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction

doi:10.1016/j.electacta.2020.135865

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	Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction
	Hao, Yu ; Xu, Li-Chun ; Pu, Jibin ; Wang, Liping ; Huang, Liang-Feng
刊名	ELECTROCHIMICA ACTA
	2020
卷号	338
关键词	GENERALIZED GRADIENT APPROXIMATION PLANE-WAVE AB-INITIO HYDROGEN-EVOLUTION MOS2 PERFORMANCE DENSITY CARBON SITES ELECTROCHEMISTRY
DOI	10.1016/j.electacta.2020.135865
英文摘要	Developing non-precious and efficient oxygen reduction reaction (ORR) catalysts to replace Pt-based materials is of vital importance for hydrogen fuel cells. Transition-metal dichalcogenides (TMD) are a typical group of catalysts that have been previously applied for hydrogen-evolution and hydrodesulfurization reactions. Using density-functional-theory calculations, we explore the prospect of both traditional and Janus TMDs as electrochemical ORR catalysts by studying their planar surfaces and different kinds of edges. Among the tens of surfaces, armchair edges, and zigzag edges of Mo- and W-based systems screened here, we find that both excellent stability and high catalytic activity can be simultaneously achieved for the zigzag edges of WSe2 and WSSe. The overpotentials of different zigzag edges of WSe2 and WSSe vary between 0.43 and 0.64 V, as low as that of the prototypical Pt electrode (similar to 0.45 V). The comprehensive ORR activities of TMD-based surfaces and edges studied here, as well as the high ORR activity discovered for specific zigzag edges, can not only be readily validated by experiments but also facilitate their future related applications by providing a complete structure-property relationship. Those low overpotentials are benefited from the moderate OH-edge bonding strength, and the revealed microscopic electornic-structure mechanisms here will also be useful for further optimizing the ORR activities of TMD edges through, e.g., chemical, mechanical, and potentiostatic approaches. (C) 2020 Elsevier Ltd. All rights reserved.
学科主题	Electrochemistry
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/19835]
专题	2020专题
作者单位	1.Xu, LC (corresponding author), Taiyuan Univ Technol, Coll Phys & Optoelect, Taiyuan 030024, Peoples R China. 2.Huang, LF (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Marine Mat & Related Technol, Zhejiang Key Lab Marine Mat & Protect Technol, Ningbo 315201, Peoples R China.
推荐引用方式 GB/T 7714	Hao, Yu,Xu, Li-Chun,Pu, Jibin,et al. Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction[J]. ELECTROCHIMICA ACTA,2020,338.
APA	Hao, Yu,Xu, Li-Chun,Pu, Jibin,Wang, Liping,&Huang, Liang-Feng.(2020).Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction.ELECTROCHIMICA ACTA,338.
MLA	Hao, Yu,et al."Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction".ELECTROCHIMICA ACTA 338(2020).