Modelisation of battery processes using Quantum Chemistry

The Laboratory of Theoretical Chemistry (LCT) at the University of Namur (Belgium) specializes in the molecular- and atomic-scale modelling of complex battery processes. Leveraging strong expertise in molecular modelling and quantum chemistry, we provide detailed insights into the mechanisms governing battery performance, stability, and degradation.

Our research benefits from access to a broad range of high-performance computing infrastructures, including Tier-2 (Walloon universities), Tier-1 (CENAERO), and Tier-0 (e.g. LUMI) supercomputers. This enables us to tackle systems of increasing complexity using state-of-the-art quantum chemistry approaches (DFT) as well as in-house developed methods.

We have particular expertise in modelling complex battery environments, such as electrolytes, solid-electrolyte interphases (SEI), and cathode and anode materials, and in simulating key experimental spectroscopies in the field (IR, Raman, XPS, XAS). These capabilities allow for direct and meaningful comparison with experimental data, supporting materials characterization, interpretation, and design.

Relevant publications:

1. D. Rambabu, et al., Mixed proton-electron conductivity in a dynamic 3D metal-organic framework. Chem 2025, 11, 102590 (10.1016/j.chempr.2025.102590)

2. P. Beaujean, B. Champagne, Binding Energies of Molecules Grafted onto Calcium Surfaces: A Periodic DFT Investigation. J. Phys. Chem. C 2025, 129, 9189 (10.1021/acs.jpcc.5c01160)

3. P. Beaujean, Solvent effects on the prediction of redox potentials: application to nitroxides. J. Mol. Liq. 2024, 414, 126207 (10.1016/j.molliq.2024.126207)