Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics. Issue 10 (10th April 2014)

• Record Type: Journal Article
• Authors: Pinto, Leandro M. C.; Quaino, Paola; Arce, Mauricio D.; Santos, Elizabeth; Schmickler, Wolfgang
• Is Part Of: Chemphyschem. Volume 15:Issue 10(2014)
• Page Start: 2003
• Page End: 2009
• Publication Date: 2014-04-10
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201400051
• Languages: English
• ISSNs: 1439-4235

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>