The synergetic effect of straining and N-doping in graphene for enhanced oxygen reduction reaction performance

被引：2

作者：

Liu, Weiwei ^{[1
]}

Yuan, Lijun ^{[1
]}

Zhang, Zhenhua ^{[1
]}

Zhang, Xuefeng ^{[1
]}

Guan, Pengfei ^{[1
]}

Sun, Junting ^{[1
]}

Bandaru, Sateesh ^{[1
]}

Guo, Junjie ^{[1
]}

机构：

[1] Hangzhou Dianzi Univ, Coll Mat & Environm Engn, Inst Adv Magnet Mat, Hangzhou 310018, Peoples R China

来源：

MATERIALS EXPRESS | 2020年 / 10卷 / 10期

基金：

中国国家自然科学基金;

关键词：

Graphene; Straining; Nitrogen Doping; Synergistic Mechanism; Oxygen Reduction Reaction; First-Principles Calculations; NITROGEN-DOPED GRAPHENE; EFFICIENT CATALYSTS; ELECTROCATALYST; SULFUR; NANOPARTICLES; MECHANISM; GRAPHYNE; BORON; CO;

D O I：

10.1166/mex.2020.1805

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Carbon-based catalysts are engineered by either atomic-scale heteroatom doping or intrinsic structural tuning. However, their synergistic effects are yet to be well-understood. Herein, we report a theoretical investigation, based on first-principles simulations, devoted to the catalytic characteristics of graphene in an oxygen reduction reaction (ORR), where graphene is designed with different curvatures and doped with individual N atoms. We discover that the synergistic effect of straining and nitrogen doping (N-doping) can be more effective in improving the performance of ORR compared to N-doped graphene, strained graphene, and other graphenerelated structures. Such a synergistic effect can be attributed to the fact that N-doping reduces the bandgap, promotes electron mobility, and facilitates the transfer of electrons to O-2, whereas straining enhances the electronic orbit coupling interaction between the substrate and the adsorbed O-2. In the future, our study will have important implications in understanding the synergistic mechanism of straining and N-doping in graphene, and thus, designing novel carbon-based catalysts.

引用

页码：1718 / 1724

页数：7

共 45 条

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