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Accueil du site > LPCNO > Recrutement > Post-doc > Modelling the electronic structures and simulating reaction mechanisms of a new generation of supported catalysts combining both metal Single Atom Catalysts (SAC) and NanoParticles (NP)

Postdoctoral position proposal as part of the ANR project – COMET

Modelling the electronic structures and simulating reaction mechanisms of a new generation of supported catalysts combining both metal Single Atom Catalysts (SAC) and NanoParticles (NP)

A post-doctoral position is immediately available in the MPC group (Physical and Chemical Modeling) of LPCNO laboratory at the INSA-Toulouse, a member of the Université fédérale de Toulouse Midi-Pyrénées (Toulouse, France). The initial position, funded by the ANR is for one year but renewable for another year. The starting net salary should be around 1800€, possibly higher depending on the working experience.

Modelling the electronic structures and simulating reaction mechanisms of a new generation of supported catalysts combining both metal Single Atom Catalysts (SAC) and NanoParticles (NP) in a controlled way, in order to achieve a cooperative catalysis for industrially relevant reactions is a very stimulating and highly competitive field. As a starting point, our consortium has recently obtained results to validate the concept of cooperative catalysis between SAC and NP in the case of alkene hydrogenation on Pd catalysts supported on various carbon supports, among which carbon nanotubes [1]. Density Functional theory based calculations have allowed us to identify the key steps of this cooperative catalytic mechanism. The main goal of the COMET project is to extend the applicability of this new concept on few specific reactions as well as to yield atomic scale pictures of the associated phenomena.

This theoretical work will be in very close relationship with the LCC- ENSIACET team of Ph. Serp, a highly active group in the field of fine catalysis on metallic NPs supported by nanocarbon forms [2-4] and also the coordinator of the COMET ANR project. It will also take benefits of the works of two others leading experimental teams in Lyon (Ph. Régis, LGPC) and Albi (D. Pham Minh, RAPSODEE).

The ideal candidate, willing to collaborate in an interdisciplinary team in connection with experimentalists, is required to have a Ph.D in materials science or quantum chemistry as well as a strong background and an extensive working experience in first principles electronic structure calculations. Basic knowledge on reaction mechanism search technics would be a plus.

For information on the LPCNO research groups please visit the website http://www.lpcno.insa-toulouse.fr . Applications should send a CV, a cover letter and three contact references to Dr. Iann Gerber or Dr. Iker del Rosal by e-mail (igerber@insa-toulouse.fr, idel_ros@insa-toulouse.fr). Screening of the applicants starts now and will continue until the position is filled.

[1] I. Gerber et al, to be submitted.
[2] I. Gerber et al, Chem. Eur. J. 17, 11467 (2011).
[3] B. Machado and Ph. Serp, Catal. Sci. Technol. 2, 54 (2012).
[4] C. Rivera-Carcamo and Ph. Serp, Chem. Cat. Chem. 10, 5058 (2018).