Thermal conversion studies of lignin pyrolysis and the catalytic effect of fe: A reactive molecular dynamics study

Lignin is one of the important components of biomass, and its pyrolysis process has been widely studied. The advantages of iron-based catalysts are their low cost, low environmental pollution, and the ability to extract and reuse from the system. However, research on the effect of metallic iron on lignin pyrolysis is limited. This study revealed the influence of iron on lignin pyrolysis process at the microscopic level through reactive molecular dynamics (ReaxFF MD) simulation, while considering the influence of different temperatures. It was found that increasing the temperature can increase the production of H₂ and CO gases and improve the efficiency of lignin decomposition. In addition, the addition of catalyst iron can accelerate the decomposition of the benzene ring, making the lignin pyrolysis process deeper and more thorough, while increasing the production of H₂ and CO. The activation energy of the system was calculated and it was found that the addition of catalyst iron can significantly reduce the activation energy of lignin pyrolysis, proving the excellent catalytic effect of the catalyst. The catalytic pyrolysis strategy provided in this study, using iron as a catalyst to catalyze the pyrolysis process of lignin, can effectively utilize biomass resources in industrial production.