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

Abstract

Efficient HMF-to-FDCA oxidation requires the co-optimization of intrinsic active-site chemistry and a multidimensional reaction window. Here we report a fast-track DFT-to-experiment workflow that accelerates both catalyst selection and condition optimization, delivering a 94.3% FDCA yield after Box–Behnken optimization and demonstrating an efficient strategy for biomass upgrading.