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

Organisation/Company CNRS Department Institut de recherche sur les céramiques Research Field Mathematics History » History of science Researcher Profile Recognised Researcher (R2) Application Deadline 24 Aug 2026 - 23:59 (UTC) Country France Type of Contract Temporary Job Status Full-time Hours Per Week 35 Offer Starting Date 1 Jan 2027 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 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.

• 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.

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, ), collaborating with scientists from IC2MP, ICUBE, LPCT, IPCMS, and SIMAP, working on both simulation and experimental aspects.

• 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.

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