Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO₂ Hydrogenation

Experiments under controlled conditions show that MoCx nanoclusters supported on an inert Au(111) support are efficient catalysts for CO2 conversion, although with a prominent role of stoichiometry. In particular, C-deficient nanoparticles directly dissociate and rapidly become deactivated. On the contrary, nearly stoichiometric reversibly adsorb/desorb and, after exposure to hydrogen, converts predominantly CO significant amount methanol no methane or other alkanes as reaction products. The apparent activation energy this process (14 kcal/mol) is smaller than corresponding bulk ?-MoC (17 Cu(111) benchmark system (25 kcal/mol). This trend reflects superior ability MoC1.1/Au(111) bind CO2. Model calculations carried out in framework density functional theory provide insights into underlying mechanism suggesting hydrogenation hydrogen-covered proceeds mostly Eley–Rideal mechanism. influence also analyzed proven have final but almost effect transition state structure pathways.