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

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  • معلومة اضافية
    • بيانات النشر:
      Wiley VCH Verlag
    • Collection:
      CONICET Digital (Consejo Nacional de Investigaciones Científicas y Técnicas)
    • نبذة مختصرة :
      The 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. ; Fil: Pinto, Leandro M. C. Institute Of Theoretical Chemistry; Alemania ; Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina ; Fil: Arce, Mauricio Damián. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina ; Fil: Santos, Elizabeth del Carmen. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina ; Fil: Wolfgang, Schmickler. Institute Of Theoretical Chemistry; Alemania
    • File Description:
      application/pdf
    • ISSN:
      1439-4235
    • Relation:
      http://hdl.handle.net/11336/29486; Pinto, 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; CONICET Digital; CONICET
    • الدخول الالكتروني :
      http://hdl.handle.net/11336/29486
    • Rights:
      info:eu-repo/semantics/openAccess ; https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
    • الرقم المعرف:
      edsbas.EA976927