Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics

dc.creatorPinto, Leandro M. C.
dc.creatorQuaino, Paola Monica
dc.creatorArce, Mauricio Damián
dc.creatorSantos, Elizabeth del Carmen
dc.creatorWolfgang, Schmickler
dc.date.accessioned2017-12-01T18:35:59Z
dc.date.accessioned2018-11-06T15:31:29Z
dc.date.available2017-12-01T18:35:59Z
dc.date.available2018-11-06T15:31:29Z
dc.date.created2017-12-01T18:35:59Z
dc.date.issued2014-04-10
dc.identifierPinto, Leandro M. C.; Quaino, Paola Monica; Arce, Mauricio Damián; Santos, Elizabeth del Carmen; Wolfgang, Schmickler; Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics; Wiley VCH Verlag; Chemphyschem; 15; 10; 10-4-2014; 2003-2009
dc.identifier1439-4235
dc.identifierhttp://hdl.handle.net/11336/29486
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1898090
dc.description.abstractThe adsorption of OH on Pt(111) in alkaline solution has been investigated by a method that combines density functional theory, molecular dynamics, and quantum statistical mechanics. In particular, we have calculated the free energy surface for the reaction. A physisorbed hydroxide ion in a metastable state and a stable adsorbed uncharged OH group are observed. The energy of activation at equilibrium is comparatively low, so that the reaction is fast.
dc.languageeng
dc.publisherWiley VCH Verlag
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/cphc.201400051
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/cphc.201400051/abstract;jsessionid=384285EFC44EB030778A95A115F176E0.f02t04
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectELECTROCHEMICAL ADSORPTION
dc.subjectOH
dc.subjectDFT
dc.subjectMOLECULAR DYNAMICS
dc.titleElectrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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