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Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction

dc.contributor.authorKoverga A.A
dc.contributor.authorFlórez E
dc.contributor.authorRodriguez J.A.
dc.date.accessioned2022-09-14T14:33:59Z
dc.date.available2022-09-14T14:33:59Z
dc.date.created2021
dc.identifier.issn3603199
dc.identifier.urihttp://hdl.handle.net/11407/7546
dc.descriptionThe adsorption of atomic H and H2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties. © 2021 Hydrogen Energy Publications LLCeng
dc.language.isoeng
dc.publisherElsevier Ltd
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85108200406&doi=10.1016%2fj.ijhydene.2021.05.055&partnerID=40&md5=c757a08ef57e304ae33d6bba99d1afbc
dc.sourceInternational Journal of Hydrogen Energy
dc.titlePushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1016/j.ijhydene.2021.05.055
dc.subject.keywordCueng
dc.subject.keywordDFTeng
dc.subject.keywordElectrocatalysiseng
dc.subject.keywordHEReng
dc.subject.keywordSupported monolayereng
dc.subject.keywordTMCeng
dc.publisher.facultyFacultad de Ciencias Básicas
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.affiliationRodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973, United States
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dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
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