Mechanistic investigation of nitridation-promoted reactivity and selectivity for propylene epoxidation in TS-1 catalysts: A theoretical study

Key Points

• This research aims to understand how nitridation affects the reactivity and selectivity of TS-1 catalysts in propylene epoxidation.
• Conducted a theoretical investigation of nitridation effects on TS-1 catalysts
• Analyzed atomic-molecular interactions involved in propylene epoxidation
• Examined the influence of lattice oxygen substitution by nitrogen
• Nitridation significantly enhances the catalytic performance of TS-1 in propylene epoxidation.
• Improved selectivity towards desired epoxide products was observed.
• The study establishes a strong connection between nitridation and catalytic activity at the atomic level.