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Accueil du site > Productions scientifiques > Séminaires à PHENIX > 2011 > Séminaire 21.03.2011 - 11h00

Séminaire 21.03.2011 - 11h00

par Benjamin Rotenberg - 25 février 2011

Michiel Sprik de l’Université de Cambridge (Royaume-Uni) présentera un séminaire le 21 mars 2011 à 11h dans la bibliothèque du laboratoire PECSA (7e étage, bâtiment F, porte 754) intitulé :

Computation of acidity constants and electrode potentials of metal oxide interfaces

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Aqueous metal oxides surfaces exchange protons with bulk water and become charged in the process. The oxides of reducible metals are often n-type semiconductors and are also used as electrodes. The potentials of these electrodes are again strongly dependent on the hydration and protonation of the surface. We have a developed an density functional theory based molecular dynamics (DFTMD) method for the computation of the intrinsic pKa of sites at a metal-oxide water interface. The method is based on directed reversible insertion of protons in extended DFTMD model systems. This scheme is also the basis for our design of a molecular dynamics normal hydrogen electrode for the computation of electrode potentials. The method has been implemented in the CP2K code ( After an outline of the method, focusing on the calculation of deprotonation and ionization free energies, we will discuss the application to SiO2, TiO2 and SnO2 water interfaces.