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

Abstract

With the development of synthetic methods, 2-acetylfuran (AF2) has become a potential biomass fuel. The potential energy surfaces of AF2 and OH including OH-addition reactions and H-abstraction reactions were constructed by theoretical calculations at the CCSDT/CBS/M06-2x/cc-pVTZ level. The temperature- and pressure-dependent rate constants of the relevant reaction pathways were solved based on transition state theory and Rice-Ramsperger-Kassel-Marcus theory, as well as Eckart tunneling effect correction. The results showed that the H-abstraction reaction on CH3 on the branched chain and the OH-addition reaction at the C (2) and C (5) sites on the furan ring were the main reaction channels in the reaction system. At low temperatures, the AF2 and OH-addition reactions dominate, and the percentage decreases gradually to zero with increasing temperature, and at high temperatures, the H-abstraction reactions on the branched chains become the most dominant reaction channel. The rate coefficients calculated in the current work improve the combustion mechanism of AF2 and provide theoretical guidance for the practical application of AF2.