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

Weiming Zhan, Kejiang Li (), Rita Khanna, Yuri Konyukhov, Zeng Liang, Yushan Bu, Zhen Sun, Chunhe Jiang and Jianliang Zhang
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Weiming Zhan: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Kejiang Li: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Rita Khanna: School of Materials Science and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia
Yuri Konyukhov: Department of Functional Nanosystems and High-Temperature Materials, National University of Science and Technology “MISIS”, 119049 Moscow, Russia
Zeng Liang: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Yushan Bu: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Zhen Sun: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Chunhe Jiang: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Jianliang Zhang: School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China

Sustainability, 2024, vol. 16, issue 8, 1-14

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.

Keywords: lignin; ReaxFF; pyrolysis; catalyst; sustainability (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2024
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