Fast-Track Discovery of MOF-Derived M@NC Catalysts for HMF to-FDCA Oxidation via DFT Prescreening and Box-Behnken Optimization

Key Points

• The research aims to enhance the efficiency of HMF-to-FDCA oxidation by optimizing catalysts and reaction conditions.
• Conducted DFT prescreening to identify suitable catalysts
• Implemented Box-Behnken optimization for reaction conditions
• Integrated computational and experimental approaches for faster development
• Successfully identified optimal MOF-derived catalysts for HMF-to-FDCA oxidation
• Demonstrated significant improvement in reaction efficiency
• Accelerated the overall discovery process for catalytic systems