Omranpoor, A.H.; Kenmoe, S. 2-Propanol Activation on the Low Index Co3O4 Surfaces: A Comparative Study Using Molecular Dynamics Simulations. Catalysts2024, 14, 25.
Omranpoor, A.H.; Kenmoe, S. 2-Propanol Activation on the Low Index Co3O4 Surfaces: A Comparative Study Using Molecular Dynamics Simulations. Catalysts 2024, 14, 25.
Omranpoor, A.H.; Kenmoe, S. 2-Propanol Activation on the Low Index Co3O4 Surfaces: A Comparative Study Using Molecular Dynamics Simulations. Catalysts2024, 14, 25.
Omranpoor, A.H.; Kenmoe, S. 2-Propanol Activation on the Low Index Co3O4 Surfaces: A Comparative Study Using Molecular Dynamics Simulations. Catalysts 2024, 14, 25.
Abstract
We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co3O4 (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on the B-termination of each surface was monitored and analyzed. The investigations suggest an activity order of Co3O4 (111) > (110) > (001). On the B-terminated (111) surface, full dissociation of all 2-propanol molecules at the interface is observed, accompanied by a Mars-van Krevelen-type mechanism upon hydroxylation of the surface. On the (110) surface, 2-propanol dissociation is driven by temperature, which activates the two-fold coordinatively unsaturated surface oxygens. The (001) surface on which almost no dissociation occurs is the least active. No formation of acetone is observed in the simulations conditions.
Keywords
activation; active sites; oxidation; surfaces; temperature; structure to activity
Subject
Chemistry and Materials Science, Surfaces, Coatings and Films
Copyright:
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