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dc.creatorŠljivančanin, Željko
dc.creatorBrune, Harald
dc.creatorPasquarello, Alfredo
dc.date.accessioned2018-03-01T20:54:48Z
dc.date.available2018-03-01T20:54:48Z
dc.date.issued2009
dc.identifier.issn1098-0121 (print)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/3782
dc.description.abstractUsing density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar catalytic conditions as at the active site of the enzyme nitrogenase, the clusters are passivated with either S or N atoms. From calculated potential-energy profiles for the N(2) hydrogenation, we find that low-temperature synthesis of ammonia is viable at the clusters passivated by N atoms due to the strong binding energy of the N(2) molecule in the initial adsorption step.en
dc.rightsrestrictedAccessen
dc.sourcePhysical Review B: Condensed Matter and Materials Physicsen
dc.titleNitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculationsen
dc.typearticleen
dcterms.abstractШљиванчанин Жељко; Бруне, Харалд; Пасqуарелло, Aлфредо;
dc.citation.volume80
dc.citation.issue7
dc.identifier.wos000269638900079
dc.identifier.doi10.1103/PhysRevB.80.075407
dc.citation.otherArticle Number: 075407
dc.citation.rankM21
dc.identifier.scopus2-s2.0-70349118117


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