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

LMC Pinto and P Quaino and MD Arce and E Santos and W Schmickler, CHEMPHYSCHEM, 15, 2003-2009 (2014).

DOI: 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.

Return to Publications page