Doctoral Researcher (M/F) in Molecular Modeling for Hydrogen Production via Polarized Carbon Electrodes
6 Apr 2026
Job Information
- Organisation/Company
CNRS- Department
Laboratoire de Mécanique et Génie Civil- Research Field
Chemistry
Chemistry » Computational chemistry- Researcher Profile
First Stage Researcher (R1)- Application Deadline
26 Apr 2026 - 23:59 (UTC)- Country
France- Type of Contract
Temporary- Job Status
Full-time- Hours Per Week
35- Offer Starting Date
1 Sep 2026- Is the job funded through the EU Research Framework Programme?
Not funded by a EU programme- Is the Job related to staff position within a Research Infrastructure?
No
Offer Description
The recruited PhD candidate will join the “Milieux Divisés” (Discrete Materials) research axis at the Laboratoire de Mécanique et Génie Civil (LMGC) in Montpellier. This multidisciplinary group investigates materials—such as granular media and cements - across multiple scales (from nanometer to macroscopic) using both theoretical and experimental approaches. The PhD thesis will be supervised by Romain Dupuis, with weekly progress meetings and axis-level meetings to present and discuss the research outcomes.
The HYDROUS project aims to advance green hydrogen production through electrocatalysis by developing novel molecular models to elucidate the fundamental mechanisms of water splitting in porous carbon electrodes. In response to the urgency of reducing CO₂ emissions and replacing polluting industrial processes (such as steam reforming), water electrolysis, while effective, remains energy-intensive, requiring a minimum of 1.4 V in alkaline media at room temperature. In France, only 0.1% of hydrogen is currently produced via electrolysis, while U.S. initiatives seek to reduce the cost of clean hydrogen to $1/kg by 2031. The project proposes to address key scientific challenges by using molecular simulations (reactive force fields like ReaxFF and machine learning potentials) to study the critical role of ion docking and porosity in carbon electrodes. The research is organized into three work packages:
(1) creating simplified models of carbon pores with controlled properties to analyze ion adsorption and water dissociation,
(2) investigating ion dynamics (K⁺, Na⁺, Li⁺, Cs⁺) and pore mechanics under applied voltage and pH, and
(3) directly simulating water splitting, calculating energy barriers and Gibbs free energy to identify the most favorable reaction pathways. These advances, validated against experimental data in collaboration with experimental partners, will enable the design of optimized electrodes for more efficient and sustainable hydrogen production. The project is interdisciplinary, combining chemistry, physics, and materials science.
Where to apply
- Website
- https://emploi.cnrs.fr/Offres/Doctorant/UMR5508-ROMDUP-001/Default.aspx
Requirements
- Research Field
- Chemistry
- Education Level
- Master Degree or equivalent
- Research Field
- Chemistry
- Education Level
- Master Degree or equivalent
- Languages
- FRENCH
- Level
- Basic
- Research Field
- Chemistry
- Years of Research Experience
- None
- Research Field
- Chemistry » Computational chemistry
- Years of Research Experience
- None
Additional Information
- Website for additional job details
https://emploi.cnrs.fr/Offres/Doctorant/UMR5508-ROMDUP-001/Default.aspx
Work Location(s)
- Number of offers available
- 1
- Company/Institute
- Laboratoire de Mécanique et Génie Civil
- Country
- France
- City
- MONTPELLIER
- Geofield
Contact
- City
MONTPELLIER- Website
http://www.lmgc.umontpellier.fr
STATUS: EXPIRED
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