Probing water-electrified electrode interfaces: Insights from Au and Pd

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorStony Brook University-
Autor(es): dc.contributorInstitute for Advanced Computational Science-
Autor(es): dc.contributorMax Planck Institute for the Structure and Dynamics of Matter-
Autor(es): dc.contributorUniversidade de São Paulo (USP)-
Autor(es): dc.creatorArvelos, Graciele M.-
Autor(es): dc.creatorFernández-Serra, Marivi-
Autor(es): dc.creatorRocha, Alexandre R.-
Autor(es): dc.creatorPedroza, Luana S.-
Data de aceite: dc.date.accessioned2025-08-21T16:20:33Z-
Data de disponibilização: dc.date.available2025-08-21T16:20:33Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2025-03-07-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1063/5.0246995-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/304135-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/304135-
Descrição: dc.descriptionThe water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of density functional theory and non-equilibrium Green’s function methods to analyze the influence of an external bias on the properties of water adsorbed on Au(111) and Pd(111) metallic electrodes. Our results demonstrate that while both Au and Pd-electrodes induce qualitatively similar structural responses in adsorbed water molecules, the quantitative differences are substantial, driven by the distinct nature of water-metal bonding. Our findings underscore the necessity of quantum-mechanical modeling for accurately describing electrochemical interfaces.-
Descrição: dc.descriptionInstituto de Física Teórica Universidade Estadual Paulista (UNESP), SP-
Descrição: dc.descriptionPhysics and Astronomy Department Stony Brook University-
Descrição: dc.descriptionInstitute for Advanced Computational Science-
Descrição: dc.descriptionMax Planck Institute for the Structure and Dynamics of Matter-
Descrição: dc.descriptionInstituto de Física Universidade de São Paulo, SP-
Descrição: dc.descriptionInstituto de Física Teórica Universidade Estadual Paulista (UNESP), SP-
Idioma: dc.languageen-
Relação: dc.relationJournal of Chemical Physics-
???dc.source???: dc.sourceScopus-
Título: dc.titleProbing water-electrified electrode interfaces: Insights from Au and Pd-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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