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	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
刊名	Rsc advances
	2019
卷号	9期号:13页码:7086-7093
ISSN号	2046-2069
DOI	10.1039/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
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000462644300005
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372655
专题	大连化学物理研究所
通讯作者	Wang, Suli; Sun, Gongquan
作者单位	1.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
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.

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