Critical role of catalyst-dependent solvent effect for the conversion of xylan to furfural

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Liu, Tianhao and Liu, Chao and Wang, Kui and Zhang, Xiaolei and Zhang, Lin and Wu, Zhiping and Qing, Yan and Jiang, Jianchun and Wu, Yiqiang (2026) Critical role of catalyst-dependent solvent effect for the conversion of xylan to furfural. Journal of Agricultural and Food Chemistry, 74 (1). pp. 1037-1045. ISSN 1520-5118 (https://doi.org/10.1021/acs.jafc.5c14240)

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Abstract

The synergistic catalyst–solvent interaction is paramount in dictating the efficiency of xylan catalytic depolymerization. However, the intricate interactions between catalysts and solvent molecules present a significant challenge in the research. By innovatively integrating quantum chemical calculations, molecular dynamics simulations, and experimental validation, this work establishes a comprehensive analytical framework. This strategy thereby uncovers the synergistic interplay between solvent molecules and catalytically active species in xylan depolymerization at the molecular level. A furfural yield of 70.6% was achieved from xylan under optimal conditions in the γ-valerolactone (GVL)/H2O–Al2(SO4)3 composite catalytic system, leveraging its powerful synergistic effect. Water molecules promote the formation of the catalytic active center and drive its reactive binding with the xylose intermediate. On the other hand, GVL not only stabilizes the catalytic active centers but also forms a protective solvent shell around the furfural product molecules. This work provides a blueprint for the precise and efficient construction of solvent systems in biorefining.

ORCID iDs

Liu, Tianhao, Liu, Chao, Wang, Kui, Zhang, Xiaolei ORCID logoORCID: https://orcid.org/0000-0001-9415-3136, Zhang, Lin, Wu, Zhiping, Qing, Yan, Jiang, Jianchun and Wu, Yiqiang;
  • Item type:Article
    ID code:96231
    Dates:
    Date
    Event
    14 January 2026
    Published
    19 December 2025
    Published Online
    16 December 2025
    Accepted
    23 October 2025
    Submitted
    Subjects:Science > Chemistry
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:12 May 2026 13:35
    Last modified:01 Jun 2026 20:22
    URI:https://strathprints.strath.ac.uk/id/eprint/96231
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