Descrizione del progetto
Nuovi metodi di chimica quantistica per una catalisi organica «on-water» ecologica
Il progetto GreenOnWaterCat, finanziato dal CER, intende rivoluzionare la comprensione della catalisi «on-water» ecologica e svelarne l’origine microscopica. A tal fine, verranno elaborati e applicati diversi metodi teorici innovativi, che consentiranno simulazioni senza precedenti di dinamica molecolare quantistica su larga scala. Il progetto ha tre obiettivi aggiuntivi: chiarire le misure sperimentali e caratterizzare la struttura atomica corrispondente; proporre nuovi processi sintetici che sfruttino il concetto di on-water, come la catalisi all’interfaccia organico/ossido di metallo; studiare la possibilità di catalisi on-water utilizzando due reagenti solidi insolubili in acqua. I risultati attesi contribuiranno a rendere l’acqua un solvente molto interessante nella progettazione di nuovi processi sintetici e ancora più utile per le applicazioni industriali.
Obiettivo
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
Campo scientifico
Programma(i)
Argomento(i)
Meccanismo di finanziamento
ERC-STG - Starting GrantIstituzione ospitante
33098 Paderborn
Germania