Post-Doc: High-Throughput Screening of Catalytically Active High Entropy Oxides (M/F)

Job Description

Missions

The postdoctoral researcher will be primarily responsible for discovering and designing catalytically active high entropy oxides using advanced modeling techniques and Density Functional Theory (DFT) calculations. The work will focus on free energy calculations, solid/liquid interface modeling, and the study of interface defects. The candidate will implement high-throughput screening workflows using AiiDA, develop data analysis tools and scripts, and optimize materials based on catalytic performance criteria.

Activity

-Design structural models of catalytically active high entropy oxides using cutting-edge modeling tools.
-Perform ab initio (DFT) calculations to predict catalytic properties (activity, selectivity, stability, etc.), with a focus on free energy calculations, solid/liquid interface modeling, and interface defects.
-Implement automated workflows using AiiDA to conduct high-throughput screening of large material databases.
-Develop scripts to analyze data from high-throughput screening, using computational libraries such as Pymatgen and ASE to extract, process, and interpret the catalytic properties of simulated materials.
-Propose strategies for improving materials in terms of catalytic performance, in collaboration with project partners to test materials under experimental conditions.
-Actively participate in project meetings, interdisciplinary discussions, and exchanges with researchers from partner laboratories (IC2MP, LPCT, IPCMS, SIMAP).
-Write scientific publications, reports, and presentations to communicate project results.

Your Profil

Skills

Technical Skills:

-Strong programming skills, particularly in Python, for developing screening workflows and writing analysis code.
-Proficiency in ab initio (DFT) calculations to predict the catalytic properties of high entropy oxides, including free energy calculations, solid/liquid interface modeling, and interface defects.
-Experience with AiiDA for workflow automation and high-throughput screening.
-Expertise in using ab initio simulation software (VASP, Quantum ESPRESSO, CP2K, etc.) and high-performance computing tools.
-Proficiency in using computational tools and libraries such as Pymatgen, ASE, or similar for data analysis and simulation automation.
-Solid knowledge of catalysis, surface science, and defect chemistry in materials.


Soft Skills:

-Ability to work autonomously and manage research tasks independently.
Excellent written and spoken English for scientific communication and publication writing.


Desirable Skills:

-Knowledge or experience in machine learning or deep learning methods (not mandatory).

Your Work Environment

The postdoctoral researcher will be based at the CNRS Institute of Research on Ceramics (IRCER) in Limoges, France, a world-renowned research center specializing in materials science, with particular expertise in ceramics. They will be part of the PEPR DIADEM program (Priority Research Programs and Equipment – Innovative Devices for the Energy Application of Materials, https://www.pepr-diadem.fr/), collaborating with scientists from IC2MP, ICUBE, LPCT, IPCMS, and SIMAP, working on both simulation and experimental aspects.

Constraints and risks

NA

Compensation and benefits

Compensation

Between €3041 and €4216 gross per month, 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

The research professions