Theoretical Studies on the Reaction Kinetic of 2-Acetylfuran with Hydroxyl Radicals

With the development of synthetic methods, 2-acetylfuran(AF2)has become a potential biomass fuel. The potential energy surfacesof AF2 and OH including OH-addition reactions and H-abstraction reactionswere constructed by theoretical calculations at the CCSDT/CBS/M06-2x/cc-pVTZlevel. The temperature- and pressure-dependent rate constants of therelevant reaction pathways were solved based on transition state theoryand Rice-Ramsperger-Kassel-Marcus theory, aswell as Eckart tunneling effect correction. The results showed thatthe H-abstraction reaction on CH3 on the branched chainand the OH-addition reaction at the C (2) and C (5) sites on the furanring were the main reaction channels in the reaction system. At lowtemperatures, the AF2 and OH-addition reactions dominate, and thepercentage decreases gradually to zero with increasing temperature,and at high temperatures, the H-abstraction reactions on the branchedchains become the most dominant reaction channel. The rate coefficientscalculated in the current work improve the combustion mechanism ofAF2 and provide theoretical guidance for the practical applicationof AF2.