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The synthesis and characterization of a series of metal‐doped ZIF‐8 (metal=Ni, Co and Cu) has been introduced to gain the highly efficient adsorption of dibenzothiophene (DBT) in liquid phase. Under 150 ml DBT/iso‐octane, 100–1700 ppm, and 25–85 °C, the excellent efficiency and reusability in DBT removal was achieved and fitted better with the pseudo‐first order reaction. The maximum adsorption of 191.84 mg S/g for Ni/ZIF‐8 and two steps for intraparticle diffusion study contrary to Cu‐ and Co‐ZIF‐8 suggested the presence of Ni‐HMeIM clusters in ZIF‐8 cavities. Comparing the performance of prepared adsorbents, the order of qmax and PC was the same, i. e. PC Ni/ZIF‐8> PC Cu/ZIF‐8>PC Co/ZIF‐8>PC ZIF‐8 and qmax (Ni/ZIF‐8)> qmax (Cu/ZIF‐8)> qmax (Co/ZIF‐8)> qmax (ZIF‐8) for both 10% and 100% BT. The prepared adsorbents had the FoMs ranging from 0.05‐0.07 that compared to other adsorbents showed the beneficial use for large scale desulfurization process. The endothermic behavior and a homogeneous adsorption was then indicated through thermodynamic and equilibrium studies.

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