A combined infrared spectroscopy and density functional theory study of the CH4 and O2 reaction on Cr2O3/γ-Al2O3

HERNÁNDEZ GUIANCE, S.N.; TORRES, S.; CORIA, D.; IRURZUN, I.M.

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Año: 2022 vol. 795

0009-2614

In this work we performed a combined infrared spectroscopy and density functional theory (DFT) study of the oxidation reaction of methane on Cr2O3. We found that adsorbed oxygen in a dissociative state favors the dehydrogenation of CH4. The reaction occurs with the formation of both methoxy species with surface oxygen atoms and hydroxyl with the adsorbed oxygen atoms. The oxidation of the methoxy species leads to the formation of adsorbed formaldehyde, which can transform into the surface dioxymethylene species. The interaction of adsorbed CH3 with hydroxyl can also produce methanol, which in turn can react with dioxymethylene or formate species.