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Cover Picture: Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics (ChemPhysChem 10/2014)

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 metastab...

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Bibliographic Details
Published in:Chemphyschem 2014-07, Vol.15 (10), p.1901-1901
Main Authors: Pinto, Leandro M. C., Quaino, Paola, Arce, Mauricio D., Santos, Elizabeth, Schmickler, Wolfgang
Format: Article
Language:English
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Summary: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.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201490045