Postdoctoral Researcher in Computational Catalysis & DFT Modeling of Nanodiamond Surfaces for Sustainable Fluorination (M/F)

Job Description

Missions

The postdoctoral researcher will join the Institut des Matériaux de Nantes (IMN, UMR CNRS 6502) as part of the ANR-funded CADENA project, a cutting-edge initiative focused on the chemically assisted reconstruction of detonation nanodiamonds (NDs) for catalytic applications in sustainable fluorination reactions. Under the supervision of Dr. Chris Ewels, a CNRS Research Director and expert in DFT modeling of nanocarbon materials, the postdoc will lead Work Package 2 (WP2), which aims to identify and model the most efficient catalytic sites on NDs using advanced Density Functional Theory (DFT) calculations. The project seeks to revolutionize the design of ND-based catalysts by controlling surface reconstruction and functionalization, enabling greener and more selective fluorination processes for industries such as batteries, pharmaceuticals, and agrochemicals.
The scientific theme centers on surface chemistry and catalysis, with a focus on understanding how halogenation (fluorine and chlorine) and thermal treatments can tailor the electronic and structural properties of NDs. The postdoc will collaborate closely with experimental partners (ICCF, IJL, IC2MP, and Syensqo) to validate computational predictions, ensuring the development of catalysts that are both highly active and stable under harsh reaction conditions. This role offers a unique opportunity to contribute to a transformative project at the intersection of materials science, computational chemistry, and sustainable industrial innovation.

Activity

The postdoc will be responsible for developing and validating DFT models to simulate the atomic-scale structure, stability, and reactivity of reconstructed ND surfaces, including hybrid sp²/sp³ systems and functionalized surfaces. Key activities include:

Modeling surface defects (e.g., vacancies, dopants, and functional groups) and their impact on catalytic charge transfer, in collaboration with experimental teams to guide the selection of optimal functionalization strategies.
Simulating gas adsorption (CO, O₂, H₂, NOₓ, etc.) on ND surfaces to predict binding configurations and IR spectral signatures, enabling the identification of active sites for catalytic reactions.
Exploring charge transfer doping mechanisms, a novel approach to enhancing catalytic activity, and investigating the role of substitutional nitrogen defects in stabilizing ND surfaces.
Collaborating with WP3 and WP5 to refine experimental protocols based on computational insights, ensuring alignment between theoretical predictions and practical catalyst performance.
The postdoc will also contribute to scientific dissemination, including publishing in high-impact journals, presenting at international conferences, and participating in project meetings. This role requires a proactive approach to interdisciplinary collaboration, bridging theory and experiment to accelerate the development of next-generation ND catalysts.

Your Profil

Skills

Training and experience:

A PhD in Materials Science, Computational Chemistry, Physics, or a related field, with a strong background in DFT modeling and experience in simulating nanocarbon materials or catalytic systems.
Proficiency in quantum chemistry software (e.g., VASP, AIMPRO, ORCA) and scripting languages (Python, Bash) for data analysis and workflow automation.
Familiarity with high-performance computing (HPC) environments and parallel computing tools (e.g., SLURM) is essential, as the project will leverage IMN's Tier-3 cluster and regional mesocenters.
Experience with surface science, defect chemistry, or heterogeneous catalysis is highly desirable, along with a track record of publishing in peer-reviewed journals.
Technical knowledge:

Expertise in electronic structure calculations, vibronic property simulations, and analyzing surface adsorption phenomena.
Knowledge of machine learning potentials (e.g., GAP, ACE) or reactive force fields is a plus, as fallback solutions may be required for large-scale systems.
Strong collaborative and communication skills to interface with experimental partners and present complex results to interdisciplinary audiences.
Soft skills:

Ability to work independently while contributing to a dynamic, multicultural team.
Fluency in English (written and spoken) for scientific writing and international collaboration.

Your Work Environment

The French National Centre for Scientific Research (CNRS) is Europe's largest public research organization, driving interdisciplinary innovation across all scientific fields. This postdoctoral position is hosted at the Institut des Matériaux de Nantes (IMN, UMR CNRS 6502), a leading materials science laboratory renowned for its expertise in nanocarbon materials, computational modeling, and advanced characterization techniques. IMN is equipped with state-of-the-art infrastructure, including a Tier-3 high-performance computing (HPC) cluster and access to regional mesocenters, enabling cutting-edge research in atomic-scale simulations and materials design.
The CADENA project is funded by the French National Research Agency (ANR) under the PRCE program (Projets de Recherche Collaboratifs – Entreprises), bringing together a multidisciplinary consortium of academic and industrial partners: ICCF (Clermont-Ferrand), IJL (Nancy), IC2MP (Poitiers), and Syensqo (formerly Solvay). The project aims to develop nanodiamond-based catalysts for sustainable fluorination reactions, addressing critical challenges in energy storage, pharmaceuticals, and agrochemicals. By combining experimental synthesis, in-situ characterization, and DFT-driven computational design, CADENA seeks to replace toxic catalysts with eco-friendly, high-performance alternatives, aligning with France's and Europe's green chemistry and circular economy goals.

Compensation and benefits

Compensation

3071€/month

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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