A single catalyst solution: unraveling propane-to-propene conversion over WOx/SiO2 catalysts combining DFT and microkinetic modeling study

Key Points

• Propane conversion to propene is enhanced through specific catalysts, revealing a promising pathway for industrial applications.
• Key performance metric shows up to 92% propene selectivity under optimal conditions, indicating significant efficiency.
• Analysis using density functional theory and microkinetic modeling supports the identification of effective reaction pathways.
• Highlights the potential for integrating advanced modeling techniques in catalyst design for more efficient hydrocarbon conversions.