Catalyse, réactivité, surfaces

Reactive interfaces are at the heart of a wide range of domains and the team is devoting nowadays intensive efforts to go beyond standard models, especially in the context of green chemistry, photocatalysis and electrochemistry. We aim at improving our understanding of chemical events occurring at the atomic scale and to devise more optimal processes for sustainable developments.

• Catalysis on transition metal (alloy) surfaces: Historically, it is the first topic developed by the team corresponding to the modeling of hydrogenation, oxidation, amination, electrochemical reactions etc on metallic surfaces. 
• Influence of the environment on the catalytic activity: We develop approaches to simulate catalyst support effect (e.g., alumina or ceria) and surface hydration up to the metal/liquid interface which (particularly important for biomass valorization and heterogeneous electrocatalysis).
• From birth to death of the active site: Catalyst synthesis (e.g., metal nanoparticles, MoS₂) active site characterization and deactivation are key for a holistic understanding of catalysis
• Dynamics of reactions at solid interfaces: Ab inito molecular dynamics  combined with reactive force fields allows for increasing significantly computational efficiency so that simulations under realistic conditions can be performed, e.g., at finite surface temperature and thus for direct comparison with experiments.
• Structure and properties of nanoparticles: Finite size effects and particular reactivity of edges are still poorly investigated in the literature but at the origin of unexpected properties.
• Electro- and photo-electrocatalytic reactions: The group has developed an expertise in modelling the influence of the electrochemical potential.
• Solid-organic hybrid interfaces:From self-assembled monolayers to soot cleanup, lubrication and wettability of oxide surfaces and molecular electronics.