Studies on FDCA pyrolysis by TG-FTIR-MS characterization and ReaxFF-MD simulation

Exploring the thermal stability and decarboxylation pathways of FDCA from a microscopic perspective is crucial for the polymerization of furan-based polyesters. In this study, TG-FTIR-MS technology combined with molecular dynamics simulation (ReaxFF-MD) was employed to investigate the thermal decomposition behavior and decarboxylation mechanisms of FDCA. TG-FTIR-MS analysis revealed that FDCA begins to decompose above 200 °C, with the main products being CO 2 and 2-furoic acid. ReaxFF-MD simulations showed that in the early stages of decomposition at 1500 K, the primary gaseous products are CO 2 and CO. Additionally, catalyst studies demonstrated that tetrabutyl titanate (TBT) is more suitable than Sb 2 O 3 for PEF polymerization. Direct polycondensation of purified BHEF resulted in samples with a reduced absorbance at 400 nm by 0.32, significantly improving the discoloration issue of PEF. • ReaxFF-MD simulations and experiments were combined to study FDCA pyrolysis. • FDCA molecule decarboxylates to produce 2-furoic acid and CO 2 . • BHEF direct polycondensation reduced PEF discoloration from FDCA decarboxylation .