Experimental and Computational Study of Organic Sulfur Removal Proficiency of (Ni, Cu, Co)‐Doped ZIF‐8 Adsorbents

Abstract 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 q max and PC was the same, i. e. PC Ni/ZIF‐8 > PC Cu/ZIF‐8 >PC Co/ZIF‐8 >PC ZIF‐8 and q max (Ni/ZIF‐8) > q max (Cu/ZIF‐8) > q max (Co/ZIF‐8) > q max (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.