Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts.

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dc.citation.journalTitleChemphyschemeng
dc.contributor.authorGranda-Marulanda LP
dc.contributor.authorBuiles S
dc.contributor.authorKoper MTM
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.issued2019-11-19
dc.description.abstractSolvation can significantly modify the adsorption energy of species at surfaces, thereby influencing the performance of electrocatalysts and liquid-phase catalysts. Thus, it is important to understand adsorbate solvation at the nanoscale. Here we evaluate the effect of van der Waals (vdW) interactions described by different approaches on the solvation energy of *OH adsorbed on near-surface alloys (NSAs) of Pt. Our results show that the studied functionals can be divided into two groups, each with rather similar average *OH solvation energies: (1) PBE and PW91; and (2) vdW functionals, RPBE, PBE-D3 and RPBE-D3. On average, *OH solvation energies are less negative by ~0.14 eV in group (2) compared to (1), and the values for a given alloy can be extrapolated from one functional to another within the same group. Depending on the desired level of accuracy, these concrete observations and our tabulated values can be used to rapidly incorporate solvation into models for electrocatalysis and liquid-phase catalysis.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=9816
dc.identifier.doi10.1002/cphc.201900512
dc.identifier.issn14394235
dc.identifier.issn14397641
dc.identifier.otherWOS;000482070800001
dc.identifier.otherPUBMED;31348598
dc.identifier.otherSCOPUS;2-s2.0-85071049469
dc.identifier.urihttp://hdl.handle.net/10784/28268
dc.language.isoeng
dc.publisherJohn Wiley & Sons Ltd.
dc.relationDOI;10.1002/cphc.201900512
dc.relationWOS;000482070800001
dc.relationPUBMED;31348598
dc.relationSCOPUS;2-s2.0-85071049469
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85071049469&doi=10.1002%2fcphc.201900512&partnerID=40&md5=c6172ea63ccc8a119335770862e4103e
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1439-4235
dc.sourceChemphyschem
dc.subjectadsorbate solvationeng
dc.subjectdensity functional theoryeng
dc.subjectnear-surface alloyseng
dc.subjectoxygen reduction reactioneng
dc.subjectplatinumeng
dc.titleInfluence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts.eng
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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