Catalytic process modeling and sensitivity analysis of alkylation of benzene with ethanol over MIL-101(Fe) and MIL-88(Fe)

doi:10.1007/s11705-019-1891-3

Front. Chem. Sci. Eng.

2020, Vol. 14

Issue (6) : 1100-1111 https://doi.org/10.1007/s11705-019-1891-3

RESEARCH ARTICLE

Catalytic process modeling and sensitivity analysis of alkylation of benzene with ethanol over MIL-101(Fe) and MIL-88(Fe)

Ehsan Rahmani, Mohammad Rahmani(

)

Department of Chemical Engineering, Amirkabir University of Technology, Tehran 158754413, Iran

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Abstract

A solvothermal method was used to synthesize MIL-101(Fe) and MIL-88(Fe), which were used for alkylation of benzene. The synthesized catalysts were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, field emission scanning electron microscope, dynamic light scattering, and BET techniques. Metal-organic frameworks (MOFs) were modeled to investigate the catalytic performance and existence of mass transfer limitations. Calculated effectiveness factors revealed absence of internal and external mass transfer. Sensitivity analysis revealed best operating conditions over MIL-101 at 120°C and 5 bar and over MIL-88 at 142°C and 9 bar.

Keywords MOFs alkylation ethylbenzene catalysts pellet model kinetic model sensitivity analysis

Corresponding Author(s): Mohammad Rahmani

Just Accepted Date: 19 November 2019 Online First Date: 06 May 2020 Issue Date: 11 September 2020

Cite this article:

Ehsan Rahmani,Mohammad Rahmani. Catalytic process modeling and sensitivity analysis of alkylation of benzene with ethanol over MIL-101(Fe) and MIL-88(Fe)[J]. Front. Chem. Sci. Eng., 2020, 14(6): 1100-1111.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-019-1891-3
https://academic.hep.com.cn/fcse/EN/Y2020/V14/I6/1100

Fig.1 Schematic of MOF catalyst particles as a porous medium.

Fig.2 Scheme 1 Alkylation of benzene over MIL-101(Fe) and MIL-88(Fe).

Fig.3 Powder XRD for the synthesized MIL-101(Fe) and MIL-88(Fe).

Fig.4 FT-IR spectra for the synthesized MIL-101(Fe) and MIL-88(Fe).

Fig.5 FESEM micrographs of (a) MIL-88(Fe) and (b) MIL-101(Fe).

Fig.6 DLS results for (a) MIL-101(Fe) and (b) MIL-88(Fe).

Tab.1 Summarized properties of the synthesized MOFs

Fig.7 Conversion of the alkylation agent over (a) MIL-101(Fe) and (b) MIL-88(Fe).

Tab.2 Parameter estimation results for the LH equation^a)

Fig.8 Concentration profiles of ethanol (EtOH), benzene (Bz), ethylbenzene (EB), and toluene (Tol) over MIL-101 (150°C) (a) and MIL-88 (175°C) (b) utilizing the LH model.

Fig.9 Selectivity of ethylbenzene (EB) over MIL-88 (a) and MIL-101 (b) as a function of temperature.

Fig.10 Variation of effectiveness factor of MIL-101(Fe) and MIL-88(Fe) with pellet size.

Catalyst	Density /(g·cm^–3)	D_eff /(cm²·s^–1)	C_wp	$− r A,obs V p A p C Ag k g$
MIL-101(Fe)	0.62	1.93×10^–3	8.86×10^–4	2.47×10^–4
MIL-88(Fe)	1.51	1.55×10^–3	1.70×10^–3	1.70×10^–4

Tab.3 Calculated values for external and internal mass transfer limitations

Fig.11 Temperature sensitivity analysis for MIL-101 (a) and MIL-88 (b).

Fig.12 Pressure sensitivity analysis for MIL-101 (a) and MIL-88 (b).

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