Structure-reactivity relationships of metal oxide clusters as foundations for the development and design of nanoscale catalytic materials

The objective of this project is to lay the scientific foundation for design and ultimate synthesis of nanoscale catalytic materials that will have the ability to direct the course of a chemical reaction along a desired pathway. It is becoming increasingly recognized that the study of cluster materials of specific stoichiometry can help elucidate the physical and chemical properties of condensed phase catalysts and, can provide detailed insight into the mechanisms of reactions and the nature of various reaction sites that enables certain catalytic materials to be especially effective. Also, the possible direct use of nanoscale clusters as catalysts has aroused interest due to the difference in reactivities often observed for nanoscale materials compared to conventional bulk catalysts. Emphasis will be placed on the study of materials comprised of mixed transition metal oxides to unreal the influence of catalyst-support interactions which have been found to be important. The goal is to identify the interplay of such factors as size and stoichiometry, composition, charge- and oxidation-states, structural and electronic properties and their influence on activity and selectivity of catalytic materials in which the role of active sites and the support will be taken into account.

Principal Investigators
Bonacic-Koutecky, Vlasta Prof. i. R. Dr. rer. nat. (Details) (Physical and Theoretical Chemistry I)

Duration of Project
Start date: 07/2001
End date: 06/2007

Research Areas
catalysis, Cluster, reactivity

M. Bienati, V. Bonacic--Koutecky, P. Fantucci:

"The electronic structure and magnetic properties of the nickel tetramer and its partially carbonylated forms'', Eur. Phys. J. D 9, 467-473, (1999).

M. Bienati, V. Bonacic--Koutecky, P. Fantucci:

"A theoretical study of the reactivity of Bismuth-Oxide cluster cations with Ethene in the presence of molecular oxygen'',

J. Phys. Chem. A, 104, 6983-6992 (2000).

R. Mitric, Ch. Bürgel, J. Burda, V. Bonacic--Koutecky:

''Structural properties and reactivity of bimetallic silver-gold clusters'', Eur. Phys. J. D 24, 41 (2003).

D. R. Justes, A. W. Castleman Jr., R. Mitric, V. Bonacic--Koutecky:

''V_2O_5+ Reaction with C_2H_4: Theoretical Consideration of Experimental Findings'', Eur. Phys. J. D, 24, 331 (2003).

D. R. Justes, R. Mitric, N. A. Moore, V. Bonacic--Koutecky and A. W. Castleman Jr.:

''Theoretical and Experimental Consideration of the Reactions between V_xO_y+ and Ethylene'', J. Am. Chem. Soc., 125, 6289 (2003).

W. T. Wallace, R. B. Wyrwas, R. L. Whetten, R. Mitric, V. Bonacic--Koutecky:

''Oxygen Adsorption on Hydrated Gold Cluster Anions: Experiment and Theory'', J. Am. Chem. Soc., 125, 8408 (2003).

A. Fielicke, R. Mitri\'{c}, G. Meijer, V. Bonacic--Koutecky, G. v. Helden·

''The Structures of Vanadium Oxide Cluster - Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study'', J. Am. Chem. Soc., submitted.

M. L. Kimble, A. W. Castleman, Jr., R. Mitric, C. Bürgel, V. Bonacic--Koutecky:

''Reactivity of Pure and Oxidized Atomic Gold Anions Toward Carbon Monoxide; Experiment and Theory'', J. Am. Chem. Soc., submitted.

Last updated on 2020-10-03 at 16:40