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Please use this identifier to cite or link to this item: https://accedacris.ulpgc.es/handle/10553/74929
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dc.contributor.authorAzofra Mesa, Luis Miguelen_US
dc.contributor.authorSun, Chenghuaen_US
dc.contributor.authorCavallo, Luigien_US
dc.contributor.authorMacFarlane, Douglas R.en_US
dc.date.accessioned2020-10-21T12:08:26Z-
dc.date.available2020-10-21T12:08:26Z-
dc.date.issued2017en_US
dc.identifier.issn0947-6539en_US
dc.identifier.urihttps://accedacris.ulpgc.es/handle/10553/74929-
dc.description.abstractBased on the structure of the nitrogenase FeMo cofactor (FeMoco), we show that Fe-deposited-on MoS2 2D sheet exhibits high selectivity towards spontaneous fixation of N2 against chemisorption of CO2 and H2O. Our DFT predictions also indicate the ability of this material to convert N2 into NH3 with maximum energy input of 1.02 eV as an activation barrier for the first protonelectron pair transferen_US
dc.languageengen_US
dc.relation.ispartofChemistry - A European Journalen_US
dc.sourceChemistry - A European Journal [ISSN 0947-6539], v. 23, p. 8275 –8279en_US
dc.subject2210 Química físicaen_US
dc.subject.otherComputer-aided designen_US
dc.subject.otherMoS2en_US
dc.subject.otherN2 captureen_US
dc.subject.otherN2 conversionen_US
dc.subject.otherNH3 electro-synthesisen_US
dc.titleFeasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Studyen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/chem.201701113en_US
dc.description.lastpage8279en_US
dc.identifier.issue34-
dc.description.firstpage8275en_US
dc.relation.volume23en_US
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.description.observacionesNo ULPGCen_US
dc.description.numberofpages5en_US
dc.utils.revisionSíen_US
dc.identifier.ulpgcNoen_US
dc.description.sjr2,265
dc.description.jcr5,16
dc.description.sjrqQ1
dc.description.jcrqQ1
dc.description.scieSCIE
item.grantfulltextopen-
item.fulltextCon texto completo-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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