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The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method

文献类型：期刊论文

作者Zhang, Xiaoming2; Xia, Zhangxun2; Li, Huanqiao2; Yu, Shansheng1; Wang, Suli2; Sun, Gongquan2
刊名RSC ADVANCES
出版日期2019
卷号9期号:13页码:7086-7093
ISSN号2046-2069
DOI10.1039/c9ra00167k
通讯作者Wang, Suli(suliwang@dicp.ac.cn) ; Sun, Gongquan(gqsun@dicp.ac.cn)
英文摘要Heteroatom doped graphene as a single-atom catalyst for oxygen reduction reaction (ORR) has received extensive attention in recent years. In this paper, the ORR activity of defective graphene anchoring single heteroatom (IIIA, IVA, VA, VIA and VIIA) was systematically investigated using a dispersion-corrected density functional theory method. For all of the 34 catalysts, 14 of which were further analyzed, and the Gibbs free energy of each elementary reaction was calculated. According to the scaling relationship between G(OOH*) and G(OH*), we further analyzed the rate-determining step of the remaining 20 catalysts. The results show that when the ORR reaction proceeds in the path O-2 OOH O OH H2O, the reaction energy barriers are lower than 0.8 eV for Te-SV, Sb-DV, Pb-SV, Pb-DV, As-SV, As-DV, B-SV, Sn-SV and N-SV. Our result provides a theoretical basis for further exploration of carbon-based single-atom catalysts for ORR.
WOS关键词ELECTROCATALYTIC ACTIVITY ; FUEL-CELLS ; NITROGEN ; CARBON ; CATALYSTS ; PHOSPHORUS ; BORON ; DENSITY ; IRON
资助项目Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21090300] ; National Natural Science Foundation of China[91834301]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000462644300005
出版者ROYAL SOC CHEMISTRY
资助机构Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://cas-ir.dicp.ac.cn/handle/321008/165762]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Wang, Suli; Sun, Gongquan
作者单位1.Jilin Univ, Dept Mat Sci, Changchun 130012, Jilin, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Div Fuel Cells & Battery, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Xiaoming,Xia, Zhangxun,Li, Huanqiao,et al. The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method[J]. RSC ADVANCES,2019,9(13):7086-7093.
APA Zhang, Xiaoming,Xia, Zhangxun,Li, Huanqiao,Yu, Shansheng,Wang, Suli,&Sun, Gongquan.(2019).The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method.RSC ADVANCES,9(13),7086-7093.
MLA Zhang, Xiaoming,et al."The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method".RSC ADVANCES 9.13(2019):7086-7093.

入库方式： OAI收割

来源：大连化学物理研究所

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