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

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