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Published on: April 12, 2019
Electrochemical adsorption of OH on Pt(111) in alkaline solutions: combining DFT and molecular dynamics
Leandro M C Pinto1, Paola Quaino, Mauricio D Arce
1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm (Germany).
Abstract:
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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