The Catalytic Effect of Pt on Lignin Pyrolysis: A Reactive Molecular Dynamics Study

Abstract

Lignin is the second-largest renewable resource in nature, second only to cellulose. Lignin is one of the most significant components of biomass, and it determines the behaviour of biomass in many thermochemical processes. However, limited studies have focused on the influence of metal catalysts on lignin pyrolysis. This study aims to develop a sustainable lignin catalytic pyrolysis technology to improve biomass energy-conversion efficiency, reduce dependence on fossil fuels, and promote the development of clean energy. In this study, the impact of Pt catalyst on the pyrolysis process of hardwood lignin was simulated by using reactive force field (ReaxFF) molecular dynamics. Through the comparison of the system without catalysts, the catalyst exhibited evident attraction to lignin macromolecules, prompting their decomposition at lower temperatures. Additionally, the catalyst has the strongest adsorption capacity for H radical. The activation energy of the reaction was calculated by kinetic analysis. It was found that the addition of catalysts significantly reduced the activation energy of the reaction. By revealing the effect of Pt catalyst on the lignin pyrolysis process, it provides a theoretical basis for biomass pyrolysis and the utilization of metal catalysts in industry.