O 2 -Assisted Methane Oxidation on Single-Atom Pd@SSZ-13: A Combined First-Principles and Microkinetic Study

Key Points

• The study aims to explore the efficiency and durability of palladium-based catalysts for methane oxidation.
• Utilized first-principles calculations to model catalyst behavior.
• Conducted microkinetic analysis to assess reaction mechanisms.
• Evaluated different conditions for methane oxidation.
• Identified optimal conditions for enhanced catalytic activity.
• Demonstrated improved durability of Pd@SSZ-13 in reaction cycles.
• Provided insights into the mechanisms underlying oxidation processes.