Objetivo 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. Programa(s) IC-INTAS - International Association for the promotion of cooperation with scientists from the independent states of the former Soviet Union (INTAS), 1993- Tema(s) 35 - Catalysis and Kinetics Convocatoria de propuestas Data not available Régimen de financiación Data not available Coordinador TECHNISCHE UNIVERSITAET MUENCHEN Aportación de la UE Sin datos Dirección Arcisstrasse 21 80333 MUENCHEN Alemania Ver en el mapa Enlaces Sitio web Opens in new window Coste total Sin datos Participantes (3) Ordenar alfabéticamente Ordenar por aportación de la UE Ampliar todo Contraer todo Institute of Chemistry of Natural Organic Materials Rusia Aportación de la UE Sin datos Dirección 660049 Krasnoyarsk Ver en el mapa Coste total Sin datos Russian Academy of Sciences - Siberian Branch Rusia Aportación de la UE Sin datos Dirección 630090 Novosibirsk Ver en el mapa Coste total Sin datos THE UNIVERSITY OF MILANO Italia Aportación de la UE Sin datos Dirección Via Venezian 21 20133 MILANO Ver en el mapa Coste total Sin datos