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DOI	10.1016/j.scib.2019.10.016
	Probing the active sites of site-specific nitrogen doping in metal-free graphdiyne for electrochemical oxygen reduction reactions
	Chen X.; Ong W.-J.; Kong Z.; Zhao X.; Li N.
发表日期	2020
ISSN	20959273
起始页码	45
结束页码	54
卷号	65 期号:1
英文摘要	The development of highly active and low-cost catalysts for electrochemical reactions is one of the most attractive topics in the renewable energy technology. Herein, the site-specific nitrogen doping of graphdiyne (GDY) including grap-N, sp-N(I) and sp-N(II) GDY is systematically investigated as metal-free oxygen reduction electrocatalysts via density functional theory (DFT). Our results indicate that the doped nitrogen atom can significantly improve the oxygen (O2) adsorption activity of GDY through activating its neighboring carbon atoms. The free-energy landscape is employed to describe the electrochemical oxygen reduction reaction (ORR) in both O2 dissociation and association mechanisms. It is revealed that the association mechanism can provide higher ORR onset potential than dissociation mechanism on most of the substrates. Especially, sp-N(II) GDY exhibits the highest ORR electrocatalytic activity through increasing the theoretical onset potential to 0.76 V. This work provides an atomic-level insight for the electrochemical ORR mechanism on metal-free N-doped GDY. © 2019 Science China Press
关键词	Graphdiyne (GDY)Metal-free catalysts Oxygen reduction reaction (ORR)Site-specific nitrogen doping
英文关键词	Association reactions; Atoms; Dissociation; Doping (additives); Electrocatalysts; Electrolysis; Electrolytic reduction; Free energy; Metals; Oxygen; Renewable energy resources; Electrocatalytic activity; Electrochemical oxygen reduction; Electrochemical reactions; Graphdiyne; Metal-free catalysts; Nitrogen-doping; Oxygen reduction reaction; Renewable energy technologies; Density functional theory
语种	英语
来源期刊	Science Bulletin
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/207007
作者单位	State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China; School of Energy and Chemical Engineering, Xiamen University Malaysia, Sepang, Selangor Darul Ehsan 43900, Malaysia; College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China
推荐引用方式 GB/T 7714	Chen X.,Ong W.-J.,Kong Z.,et al. Probing the active sites of site-specific nitrogen doping in metal-free graphdiyne for electrochemical oxygen reduction reactions[J],2020,65(1).
APA	Chen X.,Ong W.-J.,Kong Z.,Zhao X.,&Li N..(2020).Probing the active sites of site-specific nitrogen doping in metal-free graphdiyne for electrochemical oxygen reduction reactions.Science Bulletin,65(1).
MLA	Chen X.,et al."Probing the active sites of site-specific nitrogen doping in metal-free graphdiyne for electrochemical oxygen reduction reactions".Science Bulletin 65.1(2020).