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| 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 | |
| Source Publication | JOURNAL OF MATERIALS CHEMISTRY A
 |
| ISSN | 2050-7488 |
| Volume | 6Issue:17Pages:7547-7556 |
| Abstract | 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. |
| description.department | [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 |
| Keyword | Electrocatalytic Nitrate Reduction Nitric-oxide Oxygen Reduction Nitrogen-cycle Platinum-electrode Hydrogen Evolution Metal-electrodes Neutral Media c Catalyst Fuel-cell |
| Subject Area | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
| Funding Organization | 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] |
| Indexed By | SCI |
| Language | 英语 |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/79313 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | 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. |
| Recommended Citation 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. |
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