Ga and Zn increase the oxygen affinity of Cu-based catalysts for the CO<sub><i>x</i></sub> hydrogenation according to <i>ab initio</i> atomistic thermodynamics
Andreas Müller, Aleix Comas‐Vives, Christophe Copéret
Abstract
hydrogenation conditions resulting in a mixture of reduced and oxidised states. This shows that the active atmosphere tunes the preferred state of the catalyst, influencing the catalytic activity and stability, indicating that the still widespread image of a static catalyst under reaction conditions is insufficient to understand the complex interplay of processes taking place on a catalyst surface under reaction conditions, and that dynamic effects must be considered.
Topics & Concepts
CatalysisAb initioOxygenChemistryPhysical chemistryAb initio quantum chemistry methodsAtmosphere (unit)Composition (language)ThermodynamicsInorganic chemistryCrystallographyMaterials scienceMoleculePhysicsOrganic chemistryPhilosophyLinguisticsCatalysts for Methane ReformingCatalytic Processes in Materials ScienceCarbon dioxide utilization in catalysis