Enhanced Oxygen Evolution Reaction for Single Atomic Co Catalyst via Support Modification: A Density Functional Theory Design Predication

doi:10.1021/acs.inorgchem.8b02294

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院强磁场科学中心

	Enhanced Oxygen Evolution Reaction for Single Atomic Co Catalyst via Support Modification: A Density Functional Theory Design Predication
	Chen, Chunting 1,2; Chen, Guilin 4; Kong, Xiangkai 1,2,3
刊名	INORGANIC CHEMISTRY
	2018-10-15
卷号	57 期号:20 页码:13020-13026
ISSN号	0020-1669
DOI	10.1021/acs.inorgchem.8b02294
通讯作者	Chen, Guilin(glchen@fjnu.edu.cn) ; Kong, Xiangkai(kxk@chnu.edu.cn)
英文摘要	Design and development of a single atomic catalyst with high activity is desirable but proved to be very challenging in the renewable energy conversion and storage technologies. As a classic carbon material, graphene has many excellent properties and thus may be a good support to stabilize the isolated metal atoms. However, the oxygen evolution activity of a single cobalt atom supported on graphene is still very low. To improve its performance, support modification has been carried out based on a density functional theory framework for the design predication. In our theoretical study, two nitrogen formats are incorporated to the graphene substrates, including graphitic nitrogen and pyridine-like nitrogen, which are usually observed in experiment. The oxygen evolution process has been envisaged on these single cobalt atom catalysts via gas phase adsorption calculation. The electronic structure on the single Co active site can be effectively regulated by the support modification, which will contribute to its enhanced performance. Henceforth, free energy change diagrams, partial density of states, Raman spectra, and charge density difference are discussed. It is suggested that incorporating pyridine-like nitrogen on graphene is an ideal approach for the supported Co atom to achieve high OER activity, opening up new opportunity for the preparation and application of highly active and stable single atomic catalysts.
资助项目	National Natural Science Foundation of China[51602116] ; Natural Science Foundation of Anhui Province[1708085QB40] ; China Postdoctoral Science Foundation[2016M600492]
WOS关键词	RATIONAL DESIGN ; DOPED GRAPHENE ; ELECTROCATALYSTS ; REDUCTION ; CARBON ; NANOSHEETS ; BATTERIES ; OXIDATION ; SURFACES ; SITES
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000447680400064
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; Natural Science Foundation of Anhui Province ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/39641]
专题	合肥物质科学研究院_中科院强磁场科学中心
通讯作者	Chen, Guilin; Kong, Xiangkai
作者单位	1.Huaibei Normal Univ, Collaborat Innovat Ctr Adv Funct Composites, Huaibei 235000, Anhui, Peoples R China 2.Huaibei Normal Univ, Sch Phys & Elect Informat, Huaibei 235000, Anhui, Peoples R China 3.Chinese Acad Sci, High Magnet Field Lab, Hefei 230031, Anhui, Peoples R China 4.Fujian Normal Univ, Coll Phys & Energy, Fuzhou 350007, Fujian, Peoples R China
推荐引用方式 GB/T 7714	Chen, Chunting,Chen, Guilin,Kong, Xiangkai. Enhanced Oxygen Evolution Reaction for Single Atomic Co Catalyst via Support Modification: A Density Functional Theory Design Predication[J]. INORGANIC CHEMISTRY,2018,57(20):13020-13026.
APA	Chen, Chunting,Chen, Guilin,&Kong, Xiangkai.(2018).Enhanced Oxygen Evolution Reaction for Single Atomic Co Catalyst via Support Modification: A Density Functional Theory Design Predication.INORGANIC CHEMISTRY,57(20),13020-13026.
MLA	Chen, Chunting,et al."Enhanced Oxygen Evolution Reaction for Single Atomic Co Catalyst via Support Modification: A Density Functional Theory Design Predication".INORGANIC CHEMISTRY 57.20(2018):13020-13026.