globalchange  > 气候变化与战略
DOI: 10.1016/j.scib.2019.10.016
论文题名:
Probing the active sites of site-specific nitrogen doping in metal-free graphdiyne for electrochemical oxygen reduction reactions
作者: Chen X.; Ong W.-J.; Kong Z.; Zhao X.; Li N.
刊名: Science Bulletin
ISSN: 20959273
出版年: 2020
卷: 65, 期:1
起始页码: 45
结束页码: 54
语种: 英语
中文关键词: 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
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
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/169863
Appears in Collections:气候变化与战略

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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

Recommended Citation:
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]. Science Bulletin,2020-01-01,65(1)
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