Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics
L. M. C. Pinto, P. Quaino, M. D. Arce, E. Santos, and W. Schmickler, Chem Phys Chem, 15, 2003-2009 (2014); http://dx.doi.org/10.1002/cphc.201400051.
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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