Adsorption and Separation of CO2/N2 in Metal Organic Frameworks: a Theoretical Investigation

doi:10.15541/jim20190290

Abstract

Abstract:

Metal organic frameworks (MOFs) materials have received extensive attention in capture and separation of CO₂. Herein, molecular dynamic simulation (MD) and grand canonical Monte Carlo (GCMC) simulation were used to investigate the process of negative gas adsorption to DUT-49, an MOF, and the effect of structural transition on the CO₂/N₂ adsorption and separation behavior. Results showed that DUT-49 underwent stable structural deformation at 20-60 MPa, with a transition between open pore (DUT-49-op) and closed pore (DUT-49-cp). Its adsorption capacity decreased with the increase of temperature. DUT-49-cp owned a contractive framework, exhibiting a considerably decreasing adsorption capacity due to reduction of effective adsorption sites. In addition, its selectivity decreased significantly compared with that of DUT-49-op, and decreased with increase of temperature, which is not conducive to gas separation. The present study provides a scientific basis for the development of adsorbent materials.

Key words: metal organic framework, structural transition, gas adsorption and separation

CLC Number:

O611.3

ZHAI Wanru,WANG Jiahui,WANG Maohuai,DU Xuemei,WEI Shuxian. Adsorption and Separation of CO₂/N₂ in Metal Organic Frameworks: a Theoretical Investigation[J]. Journal of Inorganic Materials, 2020, 35(6): 697-702.

Figures/Tables 8

Fig. 1 Crystal structure of DUT-49

Fig. 2 Structural transformation process of DUT-49 at different pressures (a) 20 MPa; (b) 30 MPa; (c) 40 MPa; (d) 50 MPa; (e) 60 MPa

Fig. 3 Energy changes at (a) 20, (b) 30, (c) 40, (d) 50 and (e) 60 MPa and (f) volume changes at 20-60 MPa in the structure transformation process of DUT-49

Fig. 4 Aperture size distribution

Fig. 5 Adsorption isotherms of single component CO2/N2 (a, b) DUT-49-op; (c, d) DUT-49-cp

Fig. 6 Selectivity curves of (a) DUT-49-op and (b) DUT-49-cp for mixed components

Fig. 7 Snapshot images of gas adsorption of (a) CO2 and (b) N2

Fig. 8 Adsorption heat curves of CO2/N2 in (a) DUT-49-op and (b) DUT-49-cp

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Adsorption and Separation of CO₂/N₂ in Metal Organic Frameworks: a Theoretical Investigation

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