Electron-Electrophile Coupled Dinitrogen Reduction in a Cerium-Meta-Tetraphenolate System: A Computational Study

Key Points

• This study aims to explore the effectiveness of cerium phenolate complexes in the dinitrogen reduction process.
• Utilized density functional theory for computational modeling
• Examined the cerium phenolate catalyst configuration
• Analyzed electron-electrophile interactions during the reduction process
• Demonstrated the efficiency of the cerium-meta-tetraphenolate catalyst in dinitrogen reduction
• Revealed favorable electron transfer mechanisms in the catalytic process
• Indicated potential advantages of using lanthanide complexes for catalysis