Project description DEENESFRITPL Novel quantum chemical methods for green organic 'on-water' catalysis The ERC-funded GreenOnWaterCat project aims to revolutionise the understanding of green ‘on-water’ catalysis and to unravel its microscopic origin. To this end, several novel theoretical methods will be developed and implemented, enabling unprecedented large-scale quantum molecular dynamics simulations. The project has three additional objectives: to elucidate the experimental measurements and characterise the corresponding atomic structure; to propose novel synthetic processes that exploit the on-water concept, such as catalysis at the organic/metal oxide interface; and to investigate the possibility of on-water catalysis using two water-insoluble solid reactants. The expected results will help render water a very attractive solvent in the design of novel synthetic processes and even more useful for industrial applications. Show the project objective Hide the project objective Objective 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 Fields of science natural scienceschemical sciencesorganic chemistrynatural scienceschemical sciencescatalysiselectrocatalysisnatural sciencesphysical sciencesopticsspectroscopy Programme(s) H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC) Main Programme Topic(s) ERC-2016-STG - ERC Starting Grant Call for proposal ERC-2016-STG See other projects for this call Funding Scheme ERC-STG - Starting Grant Coordinator UNIVERSITAET PADERBORN Net EU contribution € 1 499 875,00 Address Warburger strasse 100 33098 Paderborn Germany See on map Region Nordrhein-Westfalen Detmold Paderborn Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00 Beneficiaries (1) Sort alphabetically Sort by Net EU contribution Expand all Collapse all UNIVERSITAET PADERBORN Germany Net EU contribution € 1 499 875,00 Address Warburger strasse 100 33098 Paderborn See on map Region Nordrhein-Westfalen Detmold Paderborn Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00
