Descripción del proyecto
Nuevos métodos de química cuántica para la catálisis orgánica verde «en el agua»
El equipo del proyecto GreenOnWaterCat, financiado con fondos europeos, pretende revolucionar la comprensión de la catálisis verde «sobre el agua» y desentrañar su origen microscópico. Para ello, se desarrollarán y aplicarán varios métodos teóricos novedosos que permitirán realizar simulaciones de dinámica molecular cuántica a gran escala sin precedentes. El proyecto tiene tres objetivos adicionales: dilucidar las mediciones experimentales y caracterizar la estructura atómica correspondiente; proponer procesos sintéticos novedosos que exploten el concepto sobre el agua, como la catálisis en la interfase óxido orgánico/metal; e investigar la posibilidad de catálisis sobre el agua utilizando dos reactantes sólidos insolubles en agua. Los resultados esperados contribuirán a hacer del agua un disolvente muy atractivo en el diseño de procesos sintéticos novedosos y aún más útil para aplicaciones industriales.
Objetivo
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
Ámbito científico
Programa(s)
Régimen de financiación
ERC-STG - Starting GrantInstitución de acogida
33098 Paderborn
Alemania