1. Ab initio simulation of supported metal nanoclusters
- Author
-
Corral Valero, Manuel, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Ecole normale supérieure de lyon - ENS LYON, Philippe Sautet(philippe.sautet@ens-lyon.fr), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Support effect ,Alumine-gamma ,[CHIM.MATE]Chemical Sciences/Material chemistry ,DFT ,Effet du support ,Hydratation des surfaces ,gamma-alumina ,Effet de taille ,Chimie Théorique ,Size effect ,Surface hydration ,Nano-agrégats métalliques supportés ,Nucléation ,Theoretical Chemistry ,supported metal nanoclusters - Abstract
This thesis deals with the structure and reactivity of alumina supported palladium clusters used as model catalysts. The main purpose of this work is to depict the support effect on the nucleation and reactivity of the metal phase taking explicitly into account the surface hydration. We studied clusters containing from 1 to 13 atoms. Firstly, the structure of supported clusters was assessed. Two interaction modes were found. The results on this thesis put forward that small aggregates (
- Published
- 2006