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

Pinto, Leandro M. C.; Quaino, Paola Monica; Arce, Mauricio Damián; Santos, Elizabeth del Carmen; Wolfgang, Schmickler

Artículos de revistas

Fecha

2014-04-10

Registro en:

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

1439-4235

http://hdl.handle.net/11336/29486

CONICET Digital

CONICET

http://repositorioslatinoamericanos.uchile.cl/handle/2250/1898090

Autor

Pinto, Leandro M. C.

Quaino, Paola Monica

Arce, Mauricio Damián

Santos, Elizabeth del Carmen

Wolfgang, Schmickler

Institución

Consejo Nacional de Investigaciones Científicas y Tecnológicas (Argentina)

Resumen

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.

Materias

ELECTROCHEMICAL ADSORPTION

DFT

MOLECULAR DYNAMICS

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