Investigation into the effect of solvents on lignin hydrogenation for the production of phenolic compounds

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Liu, Chao and Wu, Yiqiang and Cai, Tingting and Chen, Yuwei and Jia, Shuya and Zhang, Xiaolei and Li, Zhaoshuang and Wu, Zhiping and Qing, Yan and Jiang, Jianchun and Wang, Kui (2024) Investigation into the effect of solvents on lignin hydrogenation for the production of phenolic compounds. Green Chemistry, 26 (6). pp. 3356-3367. ISSN 1463-9262 (https://doi.org/10.1039/d3gc04902g)

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Abstract

Solvents play a critical role in the lignin hydrogenation process. However, elucidating the role of solvents in lignin hydrogenation solely through experimental methods presents considerable challenges. The present report integrates experimental results, quantum chemical calculations, and molecular dynamics simulations to study the effect of solvents on the hydrogenation of lignin on Ru/C to produce phenolic compounds. Solvents not only disperse the substrate and promote the mass transfer process in the hydrogenation reaction, but also significantly affect the hydrogenation reaction rate of lignin. We show that the hydrogenation reaction rates of lignin in different solvents differ by an order of magnitude (isopropanol > methanol > water > γ-valerolactone > tetrahydrofuran). By innovatively combining quantum chemical calculations with experimental results, it was reported for the first time that solvent affects the free energy barrier by regulating the properties of the transition state (C–O bond strength), thereby affecting the lignin hydrogenolysis reaction rate. Based on molecular dynamics simulations, this study investigated the interaction between lignin and various solvent molecules. The research results confirmed that solvent molecules regulate the solvent shell on the surface of lignin, thereby influencing the mechanism of the hydrogenation reaction process.

ORCID iDs

Liu, Chao, Wu, Yiqiang, Cai, Tingting, Chen, Yuwei, Jia, Shuya ORCID logoORCID: https://orcid.org/0009-0002-7768-9099, Zhang, Xiaolei ORCID logoORCID: https://orcid.org/0000-0001-9415-3136, Li, Zhaoshuang, Wu, Zhiping, Qing, Yan, Jiang, Jianchun and Wang, Kui;
  • Item type:Article
    ID code:96229
    Dates:
    Date
    Event
    21 March 2024
    Published
    9 February 2024
    Published Online
    31 January 2024
    Accepted
    12 December 2023
    Submitted
    Subjects:Science > Chemistry
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:12 May 2026 13:11
    Last modified:05 Jun 2026 01:09
    URI:https://strathprints.strath.ac.uk/id/eprint/96229
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