Obiettivo A number of systems modelling metal catalysts on metal-oxide support will be studied theoretically. The objects under investigation are the monoatomic and highly dispersed platinum species attached to the Broensted acid sites of zeolites as well as nickel clusters on alumina support. The main objective of the study is to identify the strong metal-support interaction in the theoretical results and to rationalize it through the features of the electronic structure of the systems under study. The cluster approach in the framework of the density functional theory will be used to carry out quantum-chemical calculations. To improve the reliability of the cluster models special provisions will be made to implement a pseudopotential technique which allows one to impose proper boundary conditions. Furthermore, the constrained space orbital variation scheme will be implemented within the density functional computer programs to yield a detailed analysis of the chemisorption interaction. Programma(i) IC-INTAS - International Association for the promotion of cooperation with scientists from the independent states of the former Soviet Union (INTAS), 1993- Argomento(i) 35 - Catalysis and Kinetics Invito a presentare proposte Data not available Meccanismo di finanziamento Data not available Coordinatore TECHNISCHE UNIVERSITAET MUENCHEN Contributo UE Nessun dato Indirizzo Arcisstrasse 21 80333 MUENCHEN Germania Mostra sulla mappa Collegamenti Sito web Opens in new window Costo totale Nessun dato Partecipanti (3) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto Institute of Chemistry of Natural Organic Materials Russia Contributo UE Nessun dato Indirizzo 660049 Krasnoyarsk Mostra sulla mappa Costo totale Nessun dato Russian Academy of Sciences - Siberian Branch Russia Contributo UE Nessun dato Indirizzo 630090 Novosibirsk Mostra sulla mappa Costo totale Nessun dato THE UNIVERSITY OF MILANO Italia Contributo UE Nessun dato Indirizzo Via Venezian 21 20133 MILANO Mostra sulla mappa Costo totale Nessun dato