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Simulation study on functional group-modified Ni-MOF-74 for CH₄/N₂ adsorption separation.

Yueyang Zhang¹, Gaofeng Hu¹, Xueting Gao²

¹Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan, China.

Journal of Computational Chemistry

|March 14, 2024

Summary

Functional group modifications on Ni-MOF-74 significantly enhance methane (CH4) and nitrogen (N2) adsorption. CH3-Ni-MOF-74 shows optimal CH4 selectivity and adsorption capacity for CH4/N2 separation.

Keywords:

CH4 adsorption CH4/N2 adsorption separation MOF materials grand canonical Monte Carlo

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Published on: February 1, 2020

Area of Science:

Materials Science
Chemical Engineering
Computational Chemistry

Background:

Metal-Organic Frameworks (MOFs), specifically Ni-MOF-74, are promising for gas adsorption.
Functionalization of MOFs can tune their properties for specific gas separations.
Efficient separation of methane (CH4) and nitrogen (N2) is crucial for natural gas purification.

Purpose of the Study:

To investigate the effect of different functional groups (CH3, OH, NH2, OLi) on Ni-MOF-74.
To evaluate the adsorption performance and selectivity of modified Ni-MOF-74 for CH4/N2 mixtures.
To identify optimal functionalized MOF-74 for CH4 adsorption and CH4/N2 separation.

Main Methods:

Grand Canonical Monte Carlo (GCMC) simulations were employed.
Simulations focused on CH4 and N2 adsorption on pristine and functionalized Ni-MOF-74.
Analysis included adsorption capacity, selectivity, and electrostatic potential distribution.

Main Results:

All functional group modifications increased CH4 and N2 adsorption capacities compared to pristine Ni-MOF-74.
CH3-Ni-MOF-74 exhibited the highest CH4 adsorption capacity due to favorable pore environment.
Li-O-Ni-MOF-74 showed the strongest N2 adsorption due to a high electrostatic potential gradient, hindering CH4/N2 separation.
Selectivity order for mixed gases at 1500 kPa: CH3-Ni-MOF-74 > NH2-Ni-MOF-74 > OH-Ni-MOF-74 > Ni-MOF-74 > Li-O-Ni-MOF-74.

Conclusions:

CH3 functionalization of Ni-MOF-74 leads to superior CH4 adsorption and CH4/N2 selectivity.
The study provides theoretical guidance for designing functionalized MOFs for CH4 adsorption and separation.
Findings offer valuable references for practical applications in natural gas processing.