Surface hydroxyls act as key intermediates in the selective oxidative dehydrogenation of 2-propanol on Co3O4
Year: 2026
Type: preprint
Abstract: Transition-metal oxides typically catalyze aerobic oxidation reactions with high activity even at low temperatures, but rarely with high selectivity. Owing to the complexity of competing surface processes on such catalysts, the rational design of selective low-temperature catalysts still requires a deeper mechanistic understanding of the active surface and reaction intermediates. In this work, we combine operando modulation-excitation infrared spectroscopy with density functional theory and molecular dynamics to mechanistically investigate 2-propanol oxidation over Co3O4 with a focus on surface hydroxyls, acting as hydrogen acceptors during alcohol adsorption. We identify two chemically distinct hydroxyl populations: linear hydroxyls, which actively participate in acetone formation and can be considered part of the active surface ensemble, and bridged hydroxyls, which behave largely as spectators. Together, these results provide a molecular-level mechanistic picture of alcohol oxidation on Co3O4 and establish the dynamic role of surface hydroxyl species as active players in heterogeneous oxidation catalysis.
Source: ChemRxiv
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Deutsche Forschungsgemeinschaft
OpenAlex ID: W7220375297