Partenaires

Logo CNRS Logo UPMC


 
 
 

Rechercher

Sur ce site

Sur le Web du CNRS

 
 
 



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

Télécharger l’annonce

Résumé

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 (http://cp2k.berlios.de). 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.