Missions

High-entropy oxides are a new class of materials discovered in 2015 by Rost et al. [Nat.
Commun 6 (2015) 8485]. The large chemical disorder in their crystal structures can
kinetically stabilize novel crystalline solid solutions comprised of many end-members, for emergent functionalities [GN Kotsonis et al.,J Am Ceram Soc. 106 (2023) 5587]. Recently, several representatives of high-entropy oxides have shown promising performance in photo(electro)catalysis of water. It is especially the case for the oxygen evolution reaction, for which the LaCr0.2Mn0.2Fe0.2Co0.2Ni0.2O3-δ has proven to outperform all of its parent compounds with 17 to 680 times higher currents at a fixed overpotential [MV. Kante et al., ACS Nano 17 (2023) 5329].
This recruitment takes place within the framework of PEPR HYDRO, which combines the expertise of several partners (LISE in Paris, ICMMO in Saclay, IC2MP in Poitiers, ICPEES in Strasbourg, see https://www.pepr-hydrogene.fr/projets/hydro/ ) with both modelling and experimental approaches, including the synthesis and various characterizations of these materials.

Activités

The post-doctoral researcher will implement the numerical simulations of this project:
- Realistic structural model design (Monte Carlo modeling)
- Electronic structures calculations (based on density functional theory)
- Construction of surface models and calculation of their chemical properties
The results will be compared with experimental results measured by the project partners.

Compétences

- Computational methods : Density Functional Theory, Monte Carlo simulations, Electronic structure calculations, Computation of Reaction Paths ;
- Linux Environment and Python programming ;
– Skills in scientific writing as well as in professional communication and collaborative
interactions.

Contexte de travail

The Institute Jean Lamour (IJL) is a joint research unit of CNRS and Université de Lorraine.
Focused on materials and processes science and engineering, it covers: materials, metallurgy, plasmas, surfaces, nanomaterials and electronics.
By 2025, IJL has 259 permanent staff (34 researchers, 133 teacher-researchers, 92 IT-BIATSS) and 374 non-permanent staff (136 doctoral students, 48 post-doctoral students / contractual researchers and more than 190 trainees), from some sixty different nationalities.
Partnerships exist with 150 companies and our research groups collaborate with more than 60 countries throughout the world.
Its exceptional instrumental platforms are spread over 4 sites ; the main one is located on Artem campus in Nancy.
The project will be carried out within the team “Spectroscopy, Surfaces and Modeling”.
The duration of the contract is 12 months, with the possibility of renewal.

Le poste se situe dans un secteur relevant de la protection du potentiel scientifique et technique (PPST), et nécessite donc, conformément à la réglementation, que votre arrivée soit autorisée par l'autorité compétente du MESR.