INVESTIGADORES
QUAINO Paola Monica
artículos
Título:
Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics
Autor/es:
LEANDRO PINTO; PAOLA QUAINO; MAURICIO ARCE; ELIZABETH SANTOS; WOLFGANG 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 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.
