M/F PhD in Theoretical Chemistry and Machine Learning

Job Description

Thesis Subject

Theoretical design and mechanistic study of low-temperature NH₃ catalysts using machine learning and DFT”

Your Work Environment

The objectives of this PhD thesis are part of a broader collaborative research project dedicated to the discovery and understanding of new catalysts for more sustainable ammonia (NH₃) synthesis. Ammonia, thanks to its high energy density, represents a promising alternative for hydrogen storage, which remains limited for renewable energy systems. However, its current production via the Haber–Bosch process is highly energy-intensive and CO₂-emitting. The development of more decentralized and low-temperature processes therefore requires new high-performance catalysts. In this context, the project aims to identify new materials for both ammonia synthesis and decomposition by combining modelling approaches with rational design strategies.

Thesis objectives:
The main objective of this PhD is to identify new stable and active catalysts for low-temperature ammonia synthesis and decomposition, as well as to understand structure–reactivity relationships in order to guide their optimisation. It also aims to analyse elementary reaction mechanisms and performance trends in catalytic materials, by linking their microscopic properties to their overall activity.
Work programme:
The work will first focus on exploring new catalytic materials and identifying stable and potentially active compositions among different classes of compounds, including transition metal-based systems, as well as investigating the effect of catalyst supports. In a second step, a detailed mechanistic study will be carried out to understand the key steps of ammonia synthesis and decomposition, in particular reaction pathways, intermediates, and transition states. The final objective is to relate these mechanisms to catalytic performance and to extract general trends that can guide the design of new materials.
Required skills: The candidate must have a strong background in theoretical physics, theoretical chemistry, and mathematics. Experience in methodological development and the implementation of methods in theoretical chemistry codes will be required. Department/Institute Presentation: The PhD student will benefit from the theoretical chemistry and programming expertise of researchers in Department D5 at the Charles Gerhardt Institute of Montpellier (ICGM), as well as the necessary environment to cary out calculations (local clusters, national computing centers - GENCI). Collaboration with project partners, particularly in the synthesis and characterization of catalysts, and DFT calculations of spectral signals, will also be essential.

Constraints and risks

non

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

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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