Fast-track discovery of MOF-derived M@NC catalysts for HMF-to-FDCA oxidation via DFT prescreening and Box–Behnken optimization

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.