Theoretical investigation on the reaction kinetics of H with furfural

Abstract

The reaction between furfural and H plays a crucial role in its thermal decomposition, but its specific kinetic data are not yet available. We used a high-level quantum chemistry method to model the potential energy surface of the furfural + H system. According to the potential energy surface, H-addition to the C_ε site has the highest energy barrier, while H-addition to the C_δ position has the lowest energy barrier. In the low-temperature range of 298-600 K, H-abstraction is faster than preliminary H-addition reaction. However, the H-addition reaction dominates when T>600K. Subsequent reaction pathways of the formed intermediates were also analyzed. The temperature and pressure dependence of rate constants were studied and discussed. This study reveals distinct behaviors in the rate constants for intermediates and bimolecular products across different temperature ranges. These findings could aid in developing more accurate kinetic models.