Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies

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dc.citation.journalTitleAPPLIED CATALYSIS B-ENVIRONMENTALeng
dc.contributor.authorRendón-Calle A.
dc.contributor.authorBuiles S.
dc.contributor.authorCalle-Vallejo F.
dc.contributor.departmentUniversidad EAFIT. Departamento de Ingeniería de Procesosspa
dc.contributor.researchgroupDesarrollo y Diseño de Procesosspa
dc.date.accessioned2021-04-12T19:06:22Z
dc.date.available2021-04-12T19:06:22Z
dc.date.issued2020-01-01
dc.description.abstractElectrocatalytic activities are largely determined by the interplay of adsorbates with substrates and solvents. Although capturing the interactions of those three components is usually arduous, here we provide a simple micro-solvation method to evaluate them in aqueous media. The method helps determine: (a) the number of water molecules making hydrogen bonds with the adsorbates, and (b) the energetic stabilization of the adsorbates by those hydrogen bonds. To evaluate the usefulness of the method, we consider CO2 reduction to CO, CH4, and CH3OH on Cu, Ag, Au, and Zn. Applying the calculated solvation corrections, we find good agreement with experiments in the predicted pathways and onset potentials, with an average error of only 0.07 V. Conversely, models with ad hoc or implicit solvation corrections predict unlikely pathways and onset potentials with considerably larger errors. These results indicate that accurate methods to assess solvent-adsorbate interactions contribute to improve computational electrocatalysis models. © 2020 Elsevier B.V.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=11900
dc.identifier.doi10.1016/j.apcatb.2020.119147
dc.identifier.issn09263373
dc.identifier.issn18733883
dc.identifier.otherWOS;000549171400016
dc.identifier.otherSCOPUS;2-s2.0-85086749549
dc.identifier.urihttp://hdl.handle.net/10784/28275
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relationDOI;10.1016/j.apcatb.2020.119147
dc.relationWOS;000549171400016
dc.relationSCOPUS;2-s2.0-85086749549
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85086749549&doi=10.1016%2fj.apcatb.2020.119147&partnerID=40&md5=4d76d79af70403ca5427e3bab2c2e965
dc.rightsElsevier B.V.
dc.sourceAPPLIED CATALYSIS B-ENVIRONMENTAL
dc.subjectCopper compoundseng
dc.subjectElectrocatalysiseng
dc.subjectGold compoundseng
dc.subjectHydrogen bondseng
dc.subjectMoleculeseng
dc.subjectSilver compoundseng
dc.subjectSolvationeng
dc.subjectZinc compoundseng
dc.subjectAdsorbate interactionseng
dc.subjectAdsorption energieseng
dc.subjectElectrocatalyticeng
dc.subjectElectrocatalytic activityeng
dc.subjectImplicit solvationseng
dc.subjectOnset potentialeng
dc.subjectSystematic assessmenteng
dc.subjectThree componenteng
dc.subjectSolventseng
dc.titleSubstantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energieseng
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.typeinfo:eu-repo/semantics/articleeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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