Description du projet
Nouvelles méthodes de chimie quantique pour la catalyse organique verte «sur l’eau»
Le projet GreenOnWaterCat, financé par le CER, entend révolutionner la compréhension de la catalyse verte «sur l’eau» et élucider son origine microscopique. À cette fin, plusieurs nouvelles méthodes théoriques seront développées et mises en œuvre, permettant des simulations de dynamique moléculaire quantique à grande échelle sans précédent. Le projet a trois objectifs supplémentaires: élucider les mesures expérimentales et caractériser la structure atomique correspondante; proposer de nouveaux processus synthétiques qui exploitent le concept «sur l’eau», tels que la catalyse à l’interface organique/oxyde métallique; et étudier la possibilité d’une catalyse sur l’eau en utilisant deux réactifs solides insolubles dans l’eau. Les résultats attendus contribueront à faire de l’eau un solvant très intéressant pour la conception de nouveaux processus synthétiques et encore plus utile pour les applications industrielles.
Objectif
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
Champ scientifique
Programme(s)
Thème(s)
Régime de financement
ERC-STG - Starting GrantInstitution d’accueil
33098 Paderborn
Allemagne