Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study.
The production of ammonia (NH) from molecular dinitrogen (N) under mild conditions is one of the most attractive and challenging processes in chemistry. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc to...
| Publicado en: | Journal of the American Chemical Society Vol. 139; no. 36; pp. 12480 - 12488 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
9/13/2017
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=125155154&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 125155154 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 9/13/2017 vid: 139 iid: 36 pid: 997 pub: American Chemical Society artinfo: ui: 125155154 10.1021/jacs.7b05213 ppf: 12480 ppct: 8 formats: tig: atl: Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study. aug: au: Jingxiang Zhao Zhongfang Chen affil: Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, and College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, China Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, United States su: Boron nitride Nitrides Dinitrogenase reductase Density functional theory Molecular theory sug: subj: Boron nitride Nitrides Dinitrogenase reductase Density functional theory Molecular theory ab: The production of ammonia (NH) from molecular dinitrogen (N) under mild conditions is one of the most attractive and challenging processes in chemistry. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag) supported on the experimentally available defective boron nitride (TM-BN) monolayer with a boron monovacancy as a N fixation electrocatalyst. Our computations revealed that the single Mo atom supported by a defective BN nanosheet exhibits the highest catalytic activity for N fixation at room temperature through an enzymatic mechanism with a quite low overpotential of 0.19 V. The high spin-polarization, selective stabilization of NH* species, or destabilizing NH* species are responsible for the high activity of the Mo-embedded BN nanosheet for N fixation. This finding opens a new avenue of NH production by single-atom electrocatalysts under ambient conditions. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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