Doctoral Researcher (M/F) in Molecular Modeling for Hydrogen Production via Polarized Carbon Electrodes
New
- FTC PhD student / Offer for thesis
- 36 mounth
- BAC+5
This offer is available in English version
This offer is open to people with a document recognizing their status as a disabled worker.
Offer at a glance
The Unit
Laboratoire de Mécanique et Génie Civil
Contract Type
FTC PhD student / Offer for thesis
Working hHours
Full Time
Workplace
34095 MONTPELLIER
Contract Duration
36 mounth
Date of Hire
01/09/2026
Remuneration
2300 € gross monthly
Apply Application Deadline : 26 April 2026 23:59
Job Description
Thesis Subject
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.
Your Work Environment
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.
Compensation and benefits
Compensation
2300 € gross monthly
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
| Offer reference | UMR5508-ROMDUP-001 |
|---|---|
| CN Section(s) / Research Area | Physical chemistry, theoretical and analytic |
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.
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