PhD supervisor : Jean-Marie Mouesca
PhD subject : Density Functional Theory (DFT) study of the electronic and magnetic properties of iron complexes. Application to Catalase and Iron-Sulfur Systems.
Career path
Since 2014 CNRS researcher, Aix-Marseille University
2013-2014 Habilitation, University of Lille 1
2010-2014 CNRS researcher, University of Lille 1
2009-2010 Postdoctoral position, University of Grenoble 1
2007-2009 Postdoctoral position, MPI - University of Bonn, Germany
2004-2007 PhD in Molecular, Structural and Physical Chemistry, CEA - University of Grenoble 1
Honour
- CNRS Excellency award (2013, 2018, 2022)
- Research fellowship from the city of Marseille (2015)
Teachings
- Lectures and practicals in computational chemistry and EPR simulation (since 2008, summer schools 8h per year)
- Undergraduate practicals in inorganic chemistry (since 2010, 32h per year)
Research themes
My research activities involve modeling the structure, properties and reactivity of molecular architectures in the field of bioinorganic chemistry, with applications in biology and catalysis. Within the BiosCiences team, my research focuses on the experimental and theoretical characterization of molecular catalysts for the activation of small molecules, with a particular interest in dihydrogen production. My specificity is to use quantum chemical tools to: (i) better understand reaction mechanisms (ii) predict the catalytic performance of systems and (iii) develop new synthetic targets.
References: Chem. Eur. J., 2022 - Chem. Comm., 2021.
1) Bio-inspired hydrogen production: molecular electrocatalysis, photocatalysis and supported catalysis
By combining non-innocent ligands and Earth-abundant transition metal ions, we have developed a family of bio-inspired complexes active in electrocatalytic proton reduction. We have shown that these complexes exhibit high electrocatalytic activity for the reduction of protons to hydrogen. However, the key elements for understanding, rationalizing and improving their reactivity remain unknown. A first line of research aims to predict the catalytic performance of our bio-inspired complexes to design more efficient molecular catalysts.
A second axis aims to include catalytic centers in a solid matrix, in order to make them stable and economically profitable electrodes for producing hydrogen by electrolysis in aqueous media. Our initial results have showń the relevance of combining a catalytic center with a solid matrix to design innovative eco-compatible supported catalysts to solve the problem of finding new sources of energy.
A final focus is the development of noble metal-free systems for photocatalytic hydrogen production, enabling the conversion of solar energy into chemical energy. We will combine organic photosensitizers with inorganic catalysts capable of producing dihydrogen. We aim to design robust and flexible coupling devices capable of capturing light to deliver electrons to the catalyst and produce hydrogen.
Funding : ANR JCJC, ANRT, DGA, Région Sud, IEA CNRS
Participants : Renaud Hardré, Bruno Faure, Marius Réglier
Collaborations : Company Rener, Athanassios Coutsolelos (Univ. Crete), Kalliopi Ladomenou (Univ. International Hellenic)
Publications : Chem. Eur. J., 2018 - Chem. Sus. Chem., 2019 - Dalton Trans., 2020 - RSC Adv., 2021 - Chem. Phys. Chem., 2022 - ChemCatChem, 2024.
2) Oxygen activation: Structure-function studies of copper monooxygenases
Lytic Polysaccharide Monooxygenases (LPMOs) are copper metalloenzymes that catalyze the oxidative cleavage of recalcitrant polysaccharides such as cellulose, hemicellulose and chitin. LPMOs hydroxylate a C-H bond on cellulose using a copper active site, thus breaking the glycosidic chain. It should be noted that the glycosidic C-H bond hydroxylated by LPMO is highly energetic (BDE > 95 kcal/mol), and many questions remain as to the mode of action, the reaction intermediates and the role of the particular coordination motif ("histidine-brace") on the catalytic properties of the metal ion. Our aim is to obtain structure-function relationships for this family of copper monooxygenases, and to this end we are developing a dual approach combining experimental data and theoretical calculations. Indeed, the precise description of the spectroscopic and electronic properties of copper sites using quantum chemical methods is a prerequisite for analyzing experimental data, understanding mechanistic features and designing bio-inspired catalysts. We are developing a multidisciplinary approach combining biology, spectroscopy and quantum chemistry to interpret the electronic structure, redox and spectroscopic properties of these enzymes to better understand the properties and function of bioinorganic sites. Our strategy is applicable to predicting the structure and properties of copper centers, leading to a better understanding of enzymes and their reactivity.
Fundings : ANR/DFG, PHC Procope, PHC Procope +
Participants : A. Jalila Simaan, Marius Réglier
Collaborations : Sylvain Bertaina (IM2NP, Aix Marseille Univ.), Giuseppe Sicoli (LASIRE, Lille Univ.), Dimitrios Pantazis et Serena DeBeer (MPI Mülheim, Allemagne)
Publications : Chem. Phys. Chem., 2020 - Magnetochemistry, 2022 - Inorg. Chem., 2022 - Inorg. Chem., 2024.
Collaborations and groups
Collaborations
- France, Grenoble : Stéphane Torelli (LCBM)
- France, Paris : Ally Aukauloo (ICMMO), Sébastien Blanchard (IPCM)
- France, Lille : Giuseppe Sicoli (LASIRE)
- France, Marseille : Sylvain Bertaina (IM2NP)
- Allemagne : Dimitrios Pantazis and Serena DeBeer (MPI Mülheim)
- Grèce : Athanassios Coutsolelos (Univ. Crete), Kalliopi Ladomenou (Univ. Hellénique Internationale)
- Mexique : Ivan Castillo (UNAM)
Supervisions
- Marie Poisson, PhD student DGA 2021-2025, topic hydrogen, co-supervisor : R. Hardré
- Jana Mehrez, PhD student Région Sud 2022-2025, topic hydrogen, co-supervisor : R. Hardré
- Michael Papadakis, postdoc RENER 2023-2025, topic hydrogen
- Iris Wehrung, PhD student MRT 2023-2026, topic copper enzymes and models, co-supervisor : J. Simaan
- Léa Delmotte, project engineer RENER 2024-2025, topic hydrogen
Administrative responsabilities
- Deputy director of the Infrastructure Themosia (Themosia, since 2024)
- Operational mamanger on the IM2NP plateforme of the Infranalytics IR (Infranalytics, since 2023)
- Board member of GDR Solar Fuels (Solar Fuels, since 2023)
- Tresurer of the French EPR society (ARPE, since 2021)
- Communication correspondent in the Infranalytics Research Infrastructure (Infranalytics, since 2021)
Scientific outreach efforts
- Festival Explore AMU, Street encounters, Marseille 06/29/2024 et 06/01/2024
- Podcast ANR-SAPS, Green light for hydrogen, Nuit des chercheurs Lyon 09/29/2023
- Written press, newspaper La marseillaise, 10/29/2019 : La chimie quantique permet d’accélérer la démarche des chimistes
- Article, journal Actualité chimique, September 2019 : Un duo gagant pour la catalyse redox
- En direct des laboratoires from CNRS Chemistry: 06/14/2023 Un catalyseur photoredox qui accumule les charges sous lumière visible; 09/14/2018 Des composés rédox-actifs pour booster la production d’hydrogène; 06/21/2018 Le rôle crucial du couple tyrosine/histidine dans la photosynthèse; 09/22/2016 La bio-inspiration au secours de la production d'hydrogène; 04/25/2016 Electrocatalyse et hydrogène : phase inorganique amorphe ou polymère de coordination ?; 12/14/2015 Vers une synthèse rationnelle d’aimants moléculaires