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<p>In this study, a novel phosphomolybdic Keggin-type polyoxometalate immobilized on silica-coated Fe<sub>3</sub>O<sub>4</sub> nanoparticles (designated as FS/PMo) with a core–shell architecture was synthesized and characterized using XRD, FTIR, TEM, EDX, and VSM techniques. The catalyst demonstrated high efficiency in the oxidative desulfurization (ODS) of dibenzothiophene (DBT) using hydrogen peroxide as the oxidant. Key reaction parameters, including catalyst dosage, reaction temperature, and the molar ratio of H<sub>2</sub>O<sub>2</sub> to DBT, were systematically optimized. Under optimal conditions, a sulfur removal efficiency of up to 99.53% was achieved. Owing to its magnetic core, the FS/PMo catalyst could be easily separated from the reaction medium using an external magnetic field and reused with minimal loss in activity. A plausible mechanism for the catalytic oxidation of DBT to its sulfone derivative (DBTO<sub>2</sub>) was proposed. Furthermore, Monte Carlo simulations coupled with simulated annealing were employed to model the adsorption behavior of DBT on the FS/PMo nanocomposite, supporting the experimental findings and providing molecular-level insights into the ODS process.</p>

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Keggin-Type POMs Immobilized on Fe3O4@SiO2 as Efficient Catalysts for Oxidative Desulfurization: Experimental and Monte Carlo Studies

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • Mohammad Saadat,
  • Alireza Iravani,
  • Amir Karim,
  • Mohsen Ramazanzade Mohammadi,
  • Mojtaba Moharramnejad,
  • Rahime Eshaghi Malekshah,
  • Mehrnaz Shahi,
  • Ali Ehsani

摘要

In this study, a novel phosphomolybdic Keggin-type polyoxometalate immobilized on silica-coated Fe3O4 nanoparticles (designated as FS/PMo) with a core–shell architecture was synthesized and characterized using XRD, FTIR, TEM, EDX, and VSM techniques. The catalyst demonstrated high efficiency in the oxidative desulfurization (ODS) of dibenzothiophene (DBT) using hydrogen peroxide as the oxidant. Key reaction parameters, including catalyst dosage, reaction temperature, and the molar ratio of H2O2 to DBT, were systematically optimized. Under optimal conditions, a sulfur removal efficiency of up to 99.53% was achieved. Owing to its magnetic core, the FS/PMo catalyst could be easily separated from the reaction medium using an external magnetic field and reused with minimal loss in activity. A plausible mechanism for the catalytic oxidation of DBT to its sulfone derivative (DBTO2) was proposed. Furthermore, Monte Carlo simulations coupled with simulated annealing were employed to model the adsorption behavior of DBT on the FS/PMo nanocomposite, supporting the experimental findings and providing molecular-level insights into the ODS process.