Study on detailed reaction pathways of sulfur-containing alkali lignin during supercritical water gasification for hydrogen production

Yilin Guo, Chenxi Wang, Jingwei Chen, Erwei Leng and Jiaqiang E

Renewable Energy, 2024, vol. 233, issue C

Abstract: This work was focused on the evolution process of alkali lignin with a macromolecular structure in supercritical water gasification reactions. Using Quantum chemistry calculations and molecular dynamics simulations, the effects of different factors on the reaction process were studied, and the detailed pathways of main products were obtained. The results indicate that the presence of sulfur significantly inhibits the pyrolysis behavior of alkali lignin macromolecular structures. Sulfur significantly impacts the morphology of the intermediate molecular fragments of products containing 5–10 carbon atoms. Sulfur also has a significant inhibitory effect on the ring opening reaction of the benzene ring. Still, its effect on the final gas product distribution is not significant from a microscopic perspective. In addition, high temperature has a significant impact on improving the gasification efficiency of alkali lignin, while the scale of the reaction system has no significant effect on the distribution of gas products. This study will provide theoretical guidance for further improving the supercritical water gasification efficiency of lignin.

Keywords: Supercritical water gasification; Lignin; Quantum chemistry; Molecular dynamics (search for similar items in EconPapers)
Date: 2024
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Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:233:y:2024:i:c:s0960148124012631

DOI: 10.1016/j.renene.2024.121195

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