期刊
CHEMPHYSCHEM
卷 15, 期 10, 页码 2003-2009出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201400051
关键词
adsorption; density functional theory; electrochemistry; hydroxyl ion; molecular dynamics
资金
- Deutsche Forschungsgemeinschaft [Schm 344/34-1,2, FOR 1376]
- DAAD-Mincyt
- CONICET
- PIP-CONICET [2-2010001-00411, PICT-2012-2324]
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.
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