Centre national de la recherche scientifique – Laboratoire de Chimie

CNRS is one of the largest public basic science research organizations world-wide. The “Laboratoire de Chimie” unit is active across various chemical subdisciplines, with a particular emphasis on the synthesis of chiral organic molecules and molecular probes for bio-medical imaging, synthesis and spectroscopic properties of inorganic materials, two-photon-based 3D printing and computational investigations of complex (reactive) systems such as heterogeneous catalysis. The atomistic modelling of electrochemical reactions at the solid/liquid interface has become a strong asset of the computational team over the last decade.

IsoPROPEL is a perfect opportunity for constructive, innovative and beyond state-of-the-art collaborations across Europe between experimental scientists and computational modelling in the context of electrocatalysis. This gives us the occasion to work on timely topics that could have significant societal and ecological impacts in the long-term. Furthermore, IsoPROPEL showcases the role of atomistic simulations to advance the needs of academic research applied to large-scale technological challenges.

In this project, we will first elucidate the atomistic origin of the limitations and deactivation of the best, known, electrocatalyst for the electro-oxidation of isopropanol into acetone. To this end, we will apply advanced quantum-mechanical tools that faithfully describe the reactivity at electrified interfaces. Then, we will leverage machine learning potentials for rapid screening of high-entropy and single-atom alloy catalysts. The objective is to find stable catalysts that are as active as the current Pt/Ru catalyst, ideally with a lower noble-metal content or, at least, with increased long-term activity.