Rational design of innovative single-atom catalysts for selective hydrogenation reactions – ISAC

Single-atom catalysis (SAC) has recently emerged as a new and promising field at the frontier between homogeneous and heterogeneous catalysis. A decisive challenge lies in the stabilization of single metal atoms while promoting their catalytic efficiency. Here, we target carbon matrix-isolated non-noble metal atoms for the selective hydrogenation of hydrocarbons (acetylene, butadiene) and oxygenates (levulinic and succinic acids). Those are important reactions for polymer and platform chemical synthesis, which are typically activated by expensive and insufficiently selective supported palladium nanocatalysts. Our knowledge-based approach will rely on advanced photon/photoelectron spectroscopy, electron microscopy, and theoretical modelling for the discovery of cost-effective SACs. We will develop the synthesis of phosphorus-doped carbon-based SACs in order to stabilize the metal atom and tune its coordination toward optimal performance for sustainable alkene and lactone production.