Post-Doc in computational electrocatalysis (F/M) (M/F)

Job Description

Missions

This postdoctoral position aims to advance the atomistic understanding of the electro-oxidation mechanism of isopropanol to acetone and, in particular, to propose new stable and active catalysts (beyond Pt-Ru). The computations will be performed using grand-canonical Density Functional Theory (DFT), explicitly treating the electrochemical potential and implicitly accounting for the solvent. The screening of various alloys as alternative catalysts to the state-of-the-art Pt-Ru will proceed in stages: beginning with foundational machine-learning potentials such as NequIP, MACE, SevenNet, or Orb-V3, followed by progressive validation of predictions via DFT, and ultimately experimental testing by our partners.

Activity

- Periodic DFT calculations on the activity of simple alloys and isolated substituents.
- Screening of alloys (activity and stability) beginning with the use of foundational models. Predictions will be refined using DFT.
- Collaboration with a PhD student (within the group) on mechanistic aspects and the screening of high-entropy alloys.

Your Profil

Skills

- Experience with periodic DFT calculations of surfaces (preferably including transition states).
- Experience with single-atom alloys or high-entropy alloys would be an advantage.
- Experience in determining surface stability (Pourbaix diagrams or similar) is a plus.
- Teamplayer
- Proficiency in Linux and Python.
- Relative independence in conducting calculations and writing scientific articles.

Your Work Environment

This postdoctoral project (with preference given to a recent PhD graduate) will take place within the framework of a European project (https://isopropel.eu/) in close collaboration with Forschungszentrum Jülich (Germany) for electro-catalytic testing and the ITQ in Valencia (Spain) for the synthesis of new catalysts. The overarching goal of the IsoPROPEL project is to develop fuel cells that utilise the isopropanol/acetone couple for boats operating on European inland waterways (canals, rivers, etc.).
Depending on experience and project progress, the contract may be renewed for an additional year.

The Molecular Theoretical Chemistry and Thermodynamics axis of the Laboratory of Chemistry is recognised in the field of computational heterogeneous catalysis and electrocatalysis. The group is highly international and offers a stimulating environment with regular and diverse research seminars, including topics such as QM/MM, ionic liquid simulations, and the characterization of excited states.

Compensation and benefits

Compensation

starting from 3071 € gross monthly depending on experience

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

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