DICP OpenIR
The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method
Zhang, Xiaoming1; Xia, Zhangxun1; Li, Huanqiao1; Yu, Shansheng2; Wang, Suli1; Sun, Gongquan1
Corresponding AuthorWang, Suli(suliwang@dicp.ac.cn) ; Sun, Gongquan(gqsun@dicp.ac.cn)
Source PublicationRSC ADVANCES
2019
ISSN2046-2069
DOI10.1039/c9ra00167k
Volume9Issue:13Pages:7086-7093
Funding ProjectTransformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21090300] ; National Natural Science Foundation of China[91834301]
Funding OrganizationTransformational 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
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordELECTROCATALYTIC ACTIVITY ; FUEL-CELLS ; NITROGEN ; CARBON ; CATALYSTS ; PHOSPHORUS ; BORON ; DENSITY ; IRON
AbstractHeteroatom 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.
Language英语
Funding OrganizationTransformational 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
WOS IDWOS:000462644300005
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165763
Collection中国科学院大连化学物理研究所
Corresponding AuthorWang, Suli; Sun, Gongquan
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Div Fuel Cells & Battery, Dalian 116023, Peoples R China
2.Jilin Univ, Dept Mat Sci, Changchun 130012, Jilin, Peoples R China
Recommended Citation
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.
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