IFEG 20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics
Autor/es:
L.M.C. PINTO; P. QUAINO; M.D. ARCE; E. SANTOS; W. SCHMICKLER
Revista:
Chemphyschem
Editorial:
WILEY-V C H VERLAG GMBH
Referencias:
Lugar: Weinheim; Año: 2014 vol. 15 p. 2003 - 2009
ISSN:
1439-4235
Resumen:
The adsorption of OH on Pt(111) in alkaline solution has beeninvestigated by a method that combines density functionaltheory, molecular dynamics, and quantum statistical mechanics.In particular, we have calculated the free energy surface forthe reaction. A physisorbed hydroxide ion in a metastablestate and a stable adsorbed uncharged OH group are observed.The energy of activation at equilibrium is comparativelylow, so that the reaction is fast.
