A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

IMR OpenIR

	A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study
	Wang, ZX; Zhao, JX; Wang, JY; Cabrera, CR; Chen, ZF; Zhao, JX (reprint author), Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Coll Chem & Chem Engn, Minist Educ, Harbin 150025, Heilongjiang, Peoples R China.; Chen, ZF (reprint author), Univ Puerto Rico, Dept Chem, Rio Piedras Campus, San Juan, PR 00931 USA.
	2018-05-07
发表期刊	JOURNAL OF MATERIALS CHEMISTRY A
ISSN	2050-7488
卷号	6 期号:17 页码:7547-7556
摘要	Electrochemical reduction of nitric oxide (NOER) is a promising technology for the removal of harmful N-containing species in groundwater under mild conditions. In this work, by means of density functional theory computations, we systematically investigated the potential of utilizing experimentally feasible transition metal-N-4/graphenes as NOER catalysts. Our results revealed that NO molecules can be moderately activated on a Co-N-4 moiety embedded into graphene, and the subsequent NOER steps can proceed to form either NH3 at low coverages or N2O at higher coverages. Especially, the computed onset potential of NOER on Co-N-4/graphene (ca. -0.12 V) is comparable to (or even better than) those on well-established Pt-based catalysts. Thus, Co-N-4/graphene is a promising single-atom-catalyst with high efficiency for NO electrochemical reduction, which opens a new avenue for NO reduction for environmental remediation.; Electrochemical reduction of nitric oxide (NOER) is a promising technology for the removal of harmful N-containing species in groundwater under mild conditions. In this work, by means of density functional theory computations, we systematically investigated the potential of utilizing experimentally feasible transition metal-N-4/graphenes as NOER catalysts. Our results revealed that NO molecules can be moderately activated on a Co-N-4 moiety embedded into graphene, and the subsequent NOER steps can proceed to form either NH3 at low coverages or N2O at higher coverages. Especially, the computed onset potential of NOER on Co-N-4/graphene (ca. -0.12 V) is comparable to (or even better than) those on well-established Pt-based catalysts. Thus, Co-N-4/graphene is a promising single-atom-catalyst with high efficiency for NO electrochemical reduction, which opens a new avenue for NO reduction for environmental remediation.
部门归属	[wang, zhongxu ; zhao, jingxiang] harbin normal univ, key lab photon & elect bandgap mat, coll chem & chem engn, minist educ, harbin 150025, heilongjiang, peoples r china ; [wang, jingyang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china ; [cabrera, carlos r. ; chen, zhongfang] univ puerto rico, dept chem, rio piedras campus, san juan, pr 00931 usa
关键词	Electrocatalytic Nitrate Reduction Nitric-oxide Oxygen Reduction Nitrogen-cycle Platinum-electrode Hydrogen Evolution Metal-electrodes Neutral Media c Catalyst Fuel-cell
学科领域	Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
资助者	Excellent Young Foundation of Harbin Normal University [XKYQ201304]; NSF-CREST Center for Innovation, Research and Education in Environmental Nanotechnology (CIRE2N) [HRD-1736093]; NASA [17-EPSCoRProp-0032]
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79313
专题	中国科学院金属研究所
通讯作者	Zhao, JX (reprint author), Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Coll Chem & Chem Engn, Minist Educ, Harbin 150025, Heilongjiang, Peoples R China.; Chen, ZF (reprint author), Univ Puerto Rico, Dept Chem, Rio Piedras Campus, San Juan, PR 00931 USA.
推荐引用方式 GB/T 7714	Wang, ZX,Zhao, JX,Wang, JY,et al. A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study[J]. JOURNAL OF MATERIALS CHEMISTRY A,2018,6(17):7547-7556.
APA	Wang, ZX.,Zhao, JX.,Wang, JY.,Cabrera, CR.,Chen, ZF.,...&Chen, ZF .(2018).A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study.JOURNAL OF MATERIALS CHEMISTRY A,6(17),7547-7556.
MLA	Wang, ZX,et al."A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study".JOURNAL OF MATERIALS CHEMISTRY A 6.17(2018):7547-7556.