Post-doc: Quantum chemical modelling of electrode/electrolyte interface for batteries

CNRS-ENS-UCBL; Lyon; Sur place; EUR 40 000 - 60 000; Plein temps

Résumé du poste

A research collaboration in battery technology is seeking a post-doctoral researcher to develop atomistic models of electrode/electrolyte interfaces in microbatteries. The role requires a PhD in computational chemistry and programming skills. Candidates will collaborate closely with researchers from various fields to enhance lithium-ion interaction and improve battery components. Remote work is occasional with a starting date in January.

Qualifications

• PhD in computational chemistry, ideally in material or surface science.
• Experience in modeling electrochemical phenomena is appreciated.
• Highly autonomous and able to work with diverse research teams.

Responsabilités

• Conceive an atomistic model of electrode/electrolyte interface in batteries.
• Develop models based on experimental characterizations of interfaces.
• Collaborate with LabCom members for larger-scale modeling.

Connaissances

Computational chemistry

Modeling electrochemical phenomena

Programming skills

Autonomy

Formation

PhD in computational chemistry

Description du poste

Overview

Position and assignments
By combining highly porous ceramic electrode materials and specific inorganic electrolytes, ITEN, a French DeepTech company, designs highly efficient and safe microbatteries. The Laboratoire de Chimie and the company ITEN have started working together in the framework of a “Laboratoire Commun” (LabCom), called AMIE, to understand and improve the working principle of these microbatteries and design the next generation of batteries. The AMIE LabCom gathers academic and private researchers in experimental and computational chemistry, material science, electrochemistry, and engineering. It aims at elucidating fundamental physico-chemical parameters into play in these batteries to propose improvements of cell components, i.e., electrode materials and electrolyte.

The objective of this post-doc is to conceive an atomistic model of the electrode / electrolyte interface in the batteries developed by ITEN, at the anode and at the cathode. Both electrodes are based on lithium-based transition metal oxides. The development of the model will rely on the available experimental characterizations of these interfaces and will focus on plausible solid-electrolyte interphase structures on the extreme surface. The applied computational methods will be periodic semi-empirical methods and density functional theory. These models will then be used to investigate the insertion mechanism of lithium ions and to understand the nature of the interaction between the material and the electrolyte. With these insights, alternative active material compositions could be proposed to improve lithium insertion or enhance the interaction with the electrolyte. Degradation mechanisms observed by ITEN (e.g., transition metal leaching) could also by investigated. These interface models and characteristics will then be transferred to other researchers for larger-scale modelling (molecular dynamics, finite element modelling of the battery…). The post-doc candidate will have the opportunity to collaborate with all the members of the LabCom.

Starting date

11-01

Geographic mobility

European

Work arrangement

Telework: Occasional

Qualifications

The candidate must have a PhD in computational chemistry, ideally in material and / or surface science. Experience in modelling electrochemical phenomena will be strongly appreciated as well as skills in programming. As expected for a post-doc position, we look for a highly autonomous candidate able to work with people coming from different research fields.