Wilhelm, Florian; Schmickler, Wolfgang; Nazmutdinov, Renat R.; Spohr, Eckhard:
A Model for Proton Transfer to Metal Electrodes
In: Journal of Physical Chemistry C : Nanomaterials and Interfaces, Jg. 112 (2008), Heft 29, S. 10814 - 10826
2008Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
A Model for Proton Transfer to Metal Electrodes
Autor*in:
Wilhelm, Florian;Schmickler, Wolfgang;Nazmutdinov, Renat R.;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
2008

Abstract:

An empirical valence-bond (EVB) model is developed to describe the transfer of a proton from aqueous solution bulk to a metal electrode surface. The results of density functional calculations are used for parametrizing the model for a Pt(111) surface, which was chosen as a model system. Thereby, the metal surface is addressed in terms of the cluster model. The developed EVB model makes it possible to perform large-scale molecular dynamics (MD) simulations for a metal/electrolyte solution interface. Using MD we explore the proton transfer to a Pt(111) electrode surface with different negative surface charge densities. Preliminary conclusions are reported to elucidate some aspects of the proton transfer mechanism.