Artículo
Solvated protons in density functional theory - A few examples
Quaino, Paola Monica
; Luque, Noelia Beatriz
; Soldano, Germán
; Nazmutdinov, R.; Santos, Elizabeth del Carmen
; Roman, T.; Lundin, E.; Groß, A.; Schmickler, Wolfgang
Fecha de publicación:
05/2013
Editorial:
Elsevier
Revista:
Electrochimica Acta
ISSN:
0013-4686
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.
Palabras clave:
Dft
,
Proton
,
Water Bilayer
,
Zundel Ion
,
Eigen Ion
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Articulos(IFEG)
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Citación
Quaino, Paola Monica; Luque, Noelia Beatriz; Soldano, Germán; Nazmutdinov, R.; Santos, Elizabeth del Carmen; et al.; Solvated protons in density functional theory - A few examples; Elsevier; Electrochimica Acta; 105; 5-2013; 248-253
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