Projektbeschreibung
Neuartige quantenchemische Methoden für umweltfreundliche organische ‚On-Water‘-Katalyse
Das vom Europäischen Forschungsrat finanzierte Projekt GreenOnWaterCat zielt darauf ab, das Verständnis der umweltfreundlichen ‚On-Water‘-Katalyse zu revolutionieren und ihren mikroskopischen Ursprung zu entschlüsseln. Zu diesem Zweck werden mehrere neuartige theoretische Methoden entwickelt und angewandt, die noch nie dagewesene Simulationen der Molekulardynamik im großen Maßstab ermöglichen. Das Projekt beinhaltet drei weitere Ziele: die Klärung der experimentellen Messungen und die Charakterisierung der entsprechenden atomaren Struktur; die Ausarbeitung neuartiger synthetischer Prozesse, die das On-Water-Konzept ausnutzen, wie z. B. die Katalyse an der Grenzschicht zwischen organischen Stoffen und Metalloxiden; und die Untersuchung der Möglichkeit einer On-Water-Katalyse unter Verwendung zweier nicht wasserlöslicher fester Reaktionspartner. Die zu erwartenden Ergebnisse werden dazu beitragen, dass Wasser ein sehr attraktives Lösungsmittel für die Entwicklung neuartiger synthetischer Prozesse und noch nützlicher für industrielle Anwendungen wird.
Ziel
The target of the research program, GreenOnWaterCat, is to revolutionize the understanding of green “on-water” catalysis and to unravel its microscopic origin. To enable these goals to be reached, several novel theoretical methods will be developed and implemented that will enable for unprecedented large-scale quantum molecular dynamics simulations, where both the electronic and nuclear Schrödinger equations are solved simultaneously. In addition, these methods will also allow the efficient computation of various state-of-the-art vibrational spectroscopies “on-the-fly”, at essentially no additional computational cost. Furthermore, new analysis techniques permit to assign the spectra and explain their correlation with the atomic structure in order to gain invaluable insights and eventually grasp the relationships between the dynamics and structure of “on-water” catalysis and vibrational spectroscopies. Since the latter offers a convenient connection to experiment, the unique results are of utmost value in order to explain the experimental findings. In consequence, new synthetic processes based on the “on-water” phenomenon will be proposed and investigated. The expected results will be most helpful so that water will soon become not only a viable, but also very attractive solvent in the design of novel synthetic processes and to make it even more useful for industrial applications.
Beside the development and implementation of novel computational methods, which will be made publicly available, the additional outcomes expected are as follows:
• To conclusively explain the underlying mechanism of the “on-water” rate phenomenon for the first time
• To elucidate the experimental measurements and characterize the corresponding atomic structure
• To propose novel synthetic processes which exploit the “on-water” concept, such as catalysis at the organic/metal oxide interface
• To investigate the possibility of “on-water” catalysis using two water-insoluble solid reactants
Wissenschaftliches Gebiet
Not validated
Not validated
Programm/Programme
Thema/Themen
Finanzierungsplan
ERC-STG - Starting GrantGastgebende Einrichtung
33098 Paderborn
Deutschland