What question did this study set out to answer?

This research aims to uncover the mechanisms involved in the oxidation of methane to methanol and formaldehyde over Cu-exchanged SSZ-13.

April 1, 2026Physical Chemistry Chemical Physics0 citationsOpen Access

Mechanistic insights into the stepwise oxidation of methane to methanol and formaldehyde over Cu-exchanged SSZ-13

SOShotaro Okamoto HSHajime Suzuki TTTomoya Tashiro

Key Points

This research aims to uncover the mechanisms involved in the oxidation of methane to methanol and formaldehyde over Cu-exchanged SSZ-13.
Utilized grid-based projector augmented wave methods
Applied density functional theory simulation
Conducted FDMNES XANES simulations to analyze the oxidation process
Identified the stepwise oxidation pathways of methane
Demonstrated how Cu-exchanged SSZ-13 facilitates this transformation
Revealed potential efficiencies in converting methane to valuable chemicals

Abstract

The partial oxidation of methane to methanol is investigated over Cu-exchanged SSZ-13 using grid-based projector augmented wave within density functional theory and FDMNES XANES simulations.

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