Quantum chemistry of catalytic materials metal particles on oxide supports and in zeolite cavities

Informazioni relative al progetto

ID dell’accordo di sovvenzione: INTAS-93-1876

Progetto chiuso

Data di avvio 1 Settembre 1994

Data di completamento 31 Agosto 1995

Finanziato da

• International Association for the promotion of cooperation with scientists from the independent states of the former Soviet Union (INTAS), 1993-

Costo totale € 0,00

Contributo UE € 20 000,00

Coordinato da

TECHNISCHE UNIVERSITAET MUENCHEN
Germany

Exploitable results

Quantum chemistry of catalytic materials metal particles on oxide supports and zeolite cavities

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.