A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study
文献类型：期刊论文
| 作者 | 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. |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2018-05-07 |
| 卷号 | 6期号:17页码:7547-7556 |
| 关键词 | Electrocatalytic Nitrate Reduction Nitric-oxide Oxygen Reduction Nitrogen-cycle Platinum-electrode Hydrogen Evolution Metal-electrodes Neutral Media c Catalyst Fuel-cell |
| ISSN号 | 2050-7488 |
| 英文摘要 | 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. |
| 学科主题 | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| 资助机构 | 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] |
| 公开日期 | 2018-06-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/79313]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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