Iron oxide catalytic pyrolysis and iron oxide-steam catalytic gasification of epoxy resin: Mechanistic insights from experiments, ReaxFF MD and DFT

Epoxy resin is extensively utilized in diverse industrial sectors yet suffers from severe recycling dilemmas owing to its highly cross-linked structure, rendering catalytic pyrolysis and steam catalytic gasification a viable disposal approach. This study investigates the thermochemical conversion mechanism of bisphenol A-type epoxy resin under the synergistic effect of iron oxides (Fe2O3, Fe3O4 and FeO) and steam via experiments and ReaxFF MD/DFT calculations. Fe3O4 exhibits optimal catalytic activity, achieving an H₂/CO molar ratio of 8.08 at 800 °C. Fe2O3 and FeO are transformed into stable Fe3O4 during reactions. Steam provides H/OH radicals to enhance Csingle bondC bond scission and inhibit coking, synergizing with iron oxides to regulate product distribution. Mechanistic analysis reveals that adsorption energy of C15H14O2 monomer follows Fe2O3 > FeO > Fe3O4, with weak adsorption favoring gaseous products. This work provides experimental and theoretical support for the efficient recycling of epoxy resin and the application of iron-based oxides.