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 CO2 and 2-furoic acid. ReaxFF-MD simulations showed that in the early stages of decomposition at 1500 K, the primary gaseous products are CO2 and CO. Additionally, catalyst studies demonstrated that tetrabutyl titanate (TBT) is more suitable than Sb2O3 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. [Display omitted] •ReaxFF-MD simulations and experiments were combined to study FDCA pyrolysis.•FDCA molecule decarboxylates to produce 2-furoic acid and CO2.•BHEF direct polycondensation reduced PEF discoloration from FDCA decarboxylation.