Experimental and Simulation Studies of the Adsorption of Methylbenzene by Fe(III)-Doped NU-1000 (Zr)

Metal–organic framework (MOF) materials, NU-1000(Zr) and Fe(III)-doped NU-1000(Zr), were prepared through the hydrothermal method and used to remove methylbenzene in this work. The pore structure, crystal structure, adsorption capacity, adsorption heat, and adsorption density of Fe(III)-doped NU-1000(Zr) were analyzed based on the experimental and Giant Canonical Monte Carlo (GCMC) simulation methods. The results show that Fe3+ has a uniform distribution and a stable structure after NU-1000(Zr) was modified with Fe3+. The adsorption–penetration experiments of NU-1000 doped with different concentrations of Fe3+ have shown that the adsorption capacity of methylbenzene on the material surface is up to 231 mg g–1 at Fe/Zr = 0.1, which is due to the less doping of Fe elements and more defective sites in the structure. The GCMC simulation shows that NU-1000(Zr) and Fe(III)-NU-1000(Zr) adsorbed methylbenzene through π–π interaction, and the adsorption effect is good and close to the experimental result. The conclusions of this paper provide important support for the modification of MOF materials and the removal of methylbenzene.