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Ab initio simulation of a new catalyst for green chemistry

Contact: POLLET Rodolphe, , rodolphe.pollet@cea.fr, +33 1 69 08 37 13
Summary:
This project in the field of green chemistry proposes to simulate at the atomic scale the hydration mechanism of benzonitrile in aqueous phase at 80 °C in the presence of a non toxic catalyst. The theoretical approach chosen couples ab initio molecular dynamics and metadynamics.
Possibility of continuation in PhD: Oui
Deadline for application:20/04/2023

Full description:
Catalysis is one of the major challenges of green chemistry. For example, the conversion of a nitrile to an amide, which gives rise to many industrial applications, by hydration requires an efficient catalyst because of its slow kinetics. The use of a transition metal-free catalyst, having a reduced impact on the environment (non-toxic) and available at a modest cost, is strongly recommended in the context of green chemistry.

In collaboration with Professor Biswal's team in India, who initiated the use of choline hydroxide (ChOH) to catalyze this hydration reaction1, this project will consist in modeling the different steps of the reaction mechanism in the case of benzonitrile in water at 80 °C and to verify the hypothesis of the central role of hydrogen bonds. The theoretical approach chosen is the ab initio molecular dynamics simulation coupled with a method that allows the reconstruction of the free energy landscape of the reaction, the metadynamics. This approach has already been successfully used in our laboratory to describe other chemical reactions in aqueous phase2-4.

1 S. Choudhury, S. Mahapatra, Biswal, Himansu, Green Chemistry. 24 4981 (2022)
2 R. Pollet, W. Chin, J. Phys. Chem. B 125 2942 (2021)
3 R. Pollet, C. S. Bonnet, P. Retailleau, P. Durand, E. Toth, Inorg. Chem. 56 4317 (2017)
4 R. Pollet, N. Nair, D. Marx, Inorg. Chem. 50 4791 (2011)
Technics/methods used during the internship:
Ab initio molecular dynamics simulations

Laboratory
Tutor of the internship

 

 

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