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Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction

dc.creatorKoverga A.A.
dc.creatorFlórez E.
dc.creatorJimenez-Orozco C.
dc.creatorRodriguez J.A.
dc.date2021
dc.date.accessioned2021-02-05T14:57:38Z
dc.date.available2021-02-05T14:57:38Z
dc.identifier.issn134686
dc.identifier.urihttp://hdl.handle.net/11407/5897
dc.descriptionThe adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo2C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and a D3 van der Waals corrections. The theoretical insight has been gained into atomic hydrogen interaction with Pt monolayer, supported on both molybdenum and well-studied tungsten carbide, and considering hydrogen surface coverage. Fundamental properties of Pt adlayer depend on the support, affecting hydrogen evolution activity of the resulting systems. At low hydrogen coverage all systems, with the exception of Pt supported on the molybdenum-terminated Mo2C, adsorb H comparably to a pristine Pt(111) surface and their high activity for the hydrogen evolution reaction is predicted. At higher coverages supported Pt monolayers interact with atomic hydrogen unlike the Pt(111), suggesting that the activity of the supported and unsupported platinum toward hydrogen evolution reaction have different origins. Furthermore, the position of the supported platinum monolayers on the volcano curve is a function of the surface coverage, more so than for extended metal surfaces. Therefore, hydrogen surface coverage is a key variable to understand the catalytic potential, approaching towards an improved model for screening of electrocatalytic systems. © 2020 Elsevier Ltd
dc.language.isoeng
dc.publisherElsevier Ltd
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85097901047&doi=10.1016%2fj.electacta.2020.137598&partnerID=40&md5=62b7467149e51c0d17bf5393161f0688
dc.sourceElectrochimica Acta
dc.subjectDFTspa
dc.subjectElectrocatalysisspa
dc.subjectHERspa
dc.subjectPtspa
dc.subjectSupported monolayerspa
dc.subjectTMCspa
dc.titleNot all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.identifier.doi10.1016/j.electacta.2020.137598
dc.subject.keywordAtomseng
dc.subject.keywordCurve fittingeng
dc.subject.keywordDensity functional theoryeng
dc.subject.keywordHydrogeneng
dc.subject.keywordHydrogen evolution reactioneng
dc.subject.keywordMonolayerseng
dc.subject.keywordTungsten carbideeng
dc.subject.keywordVan der Waals forceseng
dc.subject.keywordAtomic hydrogen interactioneng
dc.subject.keywordCatalytic potentialeng
dc.subject.keywordEffect of the supporteng
dc.subject.keywordElectrocatalytic systemeng
dc.subject.keywordExchange-correlation functionalseng
dc.subject.keywordFundamental propertieseng
dc.subject.keywordPlatinum monolayerseng
dc.subject.keywordVan der Waals correctioneng
dc.subject.keywordPlatinumeng
dc.relation.citationvolume368
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.affiliationKoverga, A.A., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.affiliationFlórez, E., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.affiliationJimenez-Orozco, C., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.affiliationRodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973, United States
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