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Ab initio simulation of supported metal nanoclusters
- Source :
- Matériaux. Ecole normale supérieure de lyon-ENS LYON, 2006. Français, Matériaux. Ecole normale supérieure de lyon-ENS LYON, 2006. Français. ⟨NNT : ⟩
- Publication Year :
- 2006
- Publisher :
- HAL CCSD, 2006.
-
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 (
- 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
Subjects
Details
- Language :
- French
- Database :
- OpenAIRE
- Journal :
- Matériaux. Ecole normale supérieure de lyon-ENS LYON, 2006. Français, Matériaux. Ecole normale supérieure de lyon-ENS LYON, 2006. Français. ⟨NNT : ⟩
- Accession number :
- edsair.dedup.wf.001..d23807c1582770dc3effe0f14aefaf28