Theoretical and kinetic insights into pyrolysis model of 2-acetylfuran

As a next-generation biofuel, 2-acetylfuran (AF2) exhibits high energy density, favorable combustion properties, and scalable production from sustainable biomass feedstocks. However, comprehensive studies on its pyrolysis reaction kinetics remain scarce, and the kinetic parameters for fuel-related reactions are estimated using analogy methods, introducing significant uncertainty in modeling predictions. In this study, quantum chemical calculation was employed to systematically investigate the fuel-related reactions of AF2, including hydrogen abstraction, ipso-substitution, hydrogen addition, and unimolecular decomposition reactions. Rate constants for reactions with energy barriers were calculated using transition state theory, while those for decomposition reactions were analyzed via RRKM theory. The CBS-QB3 method was utilized to determine thermodynamic parameters for key species. The previously proposed pyrolysis model of AF2 was updated based on these computational results. The modified model demonstrates improved accuracy in reproducing experimental species concentration profiles compared to the original version. Reaction pathway analysis reveals that the primary improvement stems from increased AF2 consumption through both hydrogen abstraction and addition.