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

Jiancheng Yang; Mengkai Gao; Shining Wang; Mingkai Zhang; Long Chen; Jiachun Su; Yuan Huang; Yiqing Zhang; Xin Wang; Boxiong Shen

doi:10.1021/acsami.2c11700

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

ACS Appl Mater Interfaces. 2022 Sep 7;14(35):40052-40061. doi: 10.1021/acsami.2c11700. Epub 2022 Aug 25.

Authors

Jiancheng Yang^{1

2}, Mengkai Gao¹, Shining Wang¹, Mingkai Zhang¹, Long Chen¹, Jiachun Su¹, Yuan Huang¹, Yiqing Zhang¹, Xin Wang¹, Boxiong Shen^{1

2

3}

Affiliations

¹ Tianjin Key Laboratory of Clean Energy and Pollutant Control, School of Energy and Environmental Engineering, Hebei University of Technology, Tianjin 300401, China.
² Hebei Engineering Research Center of Pollution Control in Power System, Tianjin 300401, China.
³ National-Local Joint Engineering Laboratory for Energy Conservation in Chemical Process Integration and Resources Utilization, School of Chemical Engineering, Hebei University of Technology, Tianjin 300401, China.

PMID: 36006013
DOI: 10.1021/acsami.2c11700

Abstract

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.

Keywords: Fe(III)-doped NU-1000(Zr); Grand Canonical Monte Carlo method; adsorption mechanism; metal−organic frameworks; methylbenzene.