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

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.

Palabras clave: Electrochemical Adsorption , Oh , Dft , Molecular Dynamics

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Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)

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

DOI: http://dx.doi.org/10.1002/cphc.201400051

URL: http://onlinelibrary.wiley.com/doi/10.1002/cphc.201400051/abstract;jsessionid=38

Colecciones

Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE

Articulos(CCT - SANTA FE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SANTA FE

Citación

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

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