Theoretical Investigation on Adsorption and Separation of CO2/N2 in Hybrid Ultramicroporous Materials

doi:10.15541/jim20190214

Abstract

Abstract:

Carbon capture and storage (CCS) is a promising strategy for reduction of CO₂ emissions. Herein, CO₂/N₂ adsorption and separation in three SIFSIX-X-Cu (arrayed via SiF₆ ^2- with Cu metal center, X = 2, 3, O) hybrid ultramicroporous materials at 298 K within 0-5 kPa were investigated by using grand canonical Monte Carlo (GCMC) simulation. Results showed that, in contrast to SIFSIX-2-Cu, CO₂ adsorption in SIFSIX-3-Cu and SIFSIX-O-Cu reached saturation at 0.5 kPa and their CO₂ adsorption capacity were 2.70 and 2.39 mmol·g ^-1 at 1 kPa, respectively. The CO₂ adsorption capacity in CO₂/N₂ mixture barely decreased. SIFSIX-3-Cu and SIFSIX-O-Cu owned close pore sizes to CO₂ dynamics diameter, thereby exhibiting high CO₂ affinity with adsorption heat of 59 and 66 kJ·mol ^-1, respectively. Density functional theory (DFT) analyses showed only one CO₂ molecule could be adsorbed in each hole and located at the center of SIFSIX-3-Cu and SIFSIX-O-Cu. Our results provide a theoretical guidance for developing ultramicroporous materials in adsorption and separation of CO₂ at low pressure.

Key words: grand-canonical Monte Carlo, hybrid microporous materials, adsorption, separation

CLC Number:

O611

LU Xiaoqing,WANG Maohuai. Theoretical Investigation on Adsorption and Separation of CO₂/N₂ in Hybrid Ultramicroporous Materials[J]. Journal of Inorganic Materials, 2020, 35(4): 469-474.

Figures/Tables 8

Fig. 1 Structures of SIFSIX-X-Cu: (a) SIFSIX-3-Cu; (b) SIFSIX-2-Cu; (c) SIFSIX-O-Cu

Table 1 Physical characteristics of SIFSIX-X-Cu

	V_P/(cm³·g^-1)	D/nm	Porosity, Φ/%	Surface area, A/(m²·g^-1)
SIFSIX-3-Cu	0.27	0.34	32.48	300
SIFSIX-2-Cu	0.40	0.52	35.70	735
SIFSIX-O-Cu	0.22	0.34	37.00	300

Fig. 2 Adsorption isotherms of CO2 (a) and N2 (b) in SIFSIX-X-Cu at 298 K

Fig. 3 Adsorption isotherms of single component and mixture of CO2/N2 in (a) SIFSIX-3-Cu, (b) SIFSIX-2-Cu, and (c) SIFSIX-O-Cu at 298 K

Fig. 4 Isosteric heat of (a) CO2 and (b) N2 in SIFSIX-X-Cu

Fig. 5 CO2 adsorption sites in SIFSIX-3-Cu (a-top view, c-side view) and SIFSIX-O-Cu (b-top view, d-side view)

Fig. 6 The most stable CO2 adsorption sites in (a) SIFSIX-3-Cu and (b) SIFSIX-O-Cu

Fig. 7 Radial distribution functions of CO2 around Si atoms in frameworks

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Theoretical Investigation on Adsorption and Separation of CO₂/N₂ in Hybrid Ultramicroporous Materials

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