Li Research Group Computational Chemistry Lab

We are excited to announce the publication of our latest collaborative research titled "Reductive Amination of Furfural and Furfurylamine with Methoxides and MIL-53-NH₂(Al)-Derived Ru Catalyst," in Journal of the Taiwan Institute of Chemical Engineers. This study, conducted in collaboration with Prof. Kevin C.-W. Wu and Prof. Wen-Yueh Yu, introduces a novel and efficient catalytic system for the production of difurfurylamine (DiFAM), a valuable chemical with applications in pharmaceuticals and polymers.

Key Findings:

• Efficient Catalyst Synthesis: The MIL-53-NH₂(Al)-derived Ru@Al₂O₃ catalyst, developed in collaboration with our partners, showed high dispersion of Ru nanoparticles (NPs). This was achieved through the interaction between Ru species and the –NH₂ ligands on the MIL-53-NH₂ framework. The new catalyst outperformed traditional Ru/γ-Al₂O₃, achieving an impressive 92% yield of DiFAM under optimized conditions.
• Role of Methoxides in Reaction Mechanism: With the aid of density functional theory (DFT) simulations, we uncovered that methoxide species from the methanolysis of borohydrides reduce the energy barrier for hydrogenation. Methoxides like sodium methoxide (NaOCH₃) and ammonia methoxide (NH₄OCH₃) stabilize the transition state, enabling the selective conversion of difurfurylimine (DiFIM) to DiFAM.
• Synergistic Effect of MOF-Derived Catalysts and Borohydrides: This study highlights the powerful synergy between the MOF-derived Ru@Al₂O₃ catalyst and borohydrides such as NaBH₄ and NH₃BH₃. By using borohydrides instead of traditional hydrogen gas, we achieved a more efficient hydrogenation process, avoiding the use of high-pressure hydrogen and making the process safer and more practical for industrial applications.

This collaboration with Prof. Kevin C.-W. Wu and Prof. Wen-Yueh Yu represents a significant advance in catalytic design and paves the way for sustainable production of DiFAM. The findings offer a promising pathway for future research in reductive amination and hydrogenation reactions.

For more details, please access the full publication here.