Investigation of selective denitrogenation of liquid fuel with different <scp>MIL</scp>‐101 adsorbents

Abstract In this work, three new structures of MIL‐101 with a base metal of chromium (Cr), vanadium (V), and manganese (Mn) have been synthesized to improve selective adsorbing quinoline (QUI) from a liquid fuel. Different characterization tests were used to identify the specifications of the synthesized adsorbents; namely Brunauer–Emmett–Teller (BET), Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), and temperature‐programmed desorption (TPD). Studies indicated that pseudo‐first order and Langmuir isotherm are accurate and suitable models for determining kinetic and equilibrium data of QUI adsorption on these adsorbents. Based on the results, MIL‐101 (Mn) had the highest maximum adsorption capacity of 70.08 (mg N · g −1 ads.) in comparison to MIL‐101 (Cr) and MIL‐101 (V). For different adsorbents, the QUI/dibenzothiophene (DBT) selectivity was investigated by measuring of the adsorption of these components from their mixture. Finally, the QUI/DBT selectivity was in the following order of MIL‐101 (Mn) &gt; MIL‐101 (V) &gt; MIL‐101 (Cr). Density functional theory (DFT) simulation was used to validate experimental results. Calculated bonding energies ratio for QUI and DBT indicated that MIL‐101 (Mn) is the most selective adsorbent.