The conversion of CO2 to useful chemicals and fuels is a promising strategy to close the anthropogenic carbon cycle and thereby to reduce CO2 emissions. In this regard, the EU H2020 METHASOL (https://methasol.eu/) project we are involved with experimentalist world leaders in the field aims to produce methanol from the visible light driven reduction of gaseous CO2.

Different families of materials have been investigated for photocatalytic reduction of CO2 in the last decades while Metal-Organic Frameworks (MOFs) have been explored only recently but have shown very promising performances. Our project therefore aims to design an effective MOF catalyst to tackle the challenging objective of CO2 conversion.

In tandem with the experimentalists, the molecular simulation effort deployed by our group with state-of-the-art quantum approaches (DFT, TD-DFT...) will gain an in-depth understanding of the catalytic reaction mechanisms that will enable to guide the development of improved catalysts. Rather than numerically reproducing the experimental results, the modelling activity will validate the hypotheses formulated basing on these experimental analyses, while the experimental data will equally serve to refine the modelling parameters

Potential candidates should have a strong expertise in quantum calculations applied to catalysis and Time-Dependent DFT.

Contact : Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email:[email protected], tel +33 4 67 14 33 07. twitter@gmaurin1