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Progress in Chemistry 2020, Vol. 32 Issue (1): 133-144 DOI: 10.7536/PC190431 Previous Articles   

Special Issue: 计算化学

Computational Study on Adsorption and Separation of C2 and C3 Hydrocarbons by Metal-Organic Frameworks

Jinghao Liu1, Xueqian Wu2, Yufeng Wu1, Jiamei Yu1,**()   

  1. 1. College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
    2. College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, China
  • Received: Online: Published:
  • Contact: Jiamei Yu
  • About author:
    ** E-mail:
  • Supported by:
    National Key R&D Program of China(2018YFC1902506)
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Hydrocarbons play an important role in industrial productionses. The separation and purification of hydrocarbons is one of the most important industrial processes. The separation of low carbon hydrocarbon gases is extremely difficult since their physicochemical properties are similar. The minor differences are their molecular size and valence state. The traditional separation methods suffer from the high energy consumption and low efficiency. Metal-organic frameworks show superiority in separations due to their unique properties including high specific surface area, high porosity and controllable structure size. Computational simulation has been widely used in the investigations of adsorption and separation of MOFs since it can describe the adsorption and separation process at the microscopic level. This paper reviews the recent advances in computational simulations for the adsorption and separation of low-carbon hydrocarbons by metal-organic frameworks. The difficulties and future developments in the study of adsorption and separation of low carbon hydrocarbons by metal-organic frameworks have also been discussed.

Key words: hydrocarbon, adsorption, separation, metal-organic frameworks (MOFs), computational simulation
Fig. 1 The preferential C2H2 binding sites for SD/Co3a simulated using GCMC[38]
Fig. 2 Preferential adsorption sites for (a) C2H6 and (b) C2H4 in MAF-49 revealed by computational simulations. Schematic representation of the corresponding host-guest interactions for (c) C2H6 and (d) C2H4. Strong (H…N/O<2.3 Å), weak (2.3Å<H…N/O<2.8 Å) and almost negligible (H…N/O<2.8 Å) C-H…N interactions are displayed as red, blue and black dashed lines, respectively[42]
Fig. 3 Schematic pictures showing the DFT optimized C2H2 (a) and C2H4 (b) adsorption configurations in TIFSIX-2-Ni-i, the different nets are highlighted in blue and green color for clarity. Color code: Si, yellow; F, red; Ni, purple[48]
Fig. 4 DFT-D calculated light hydrocarbons (C2H2, C2H4, C2H6) adsorption binding sites in Ca (squarate). (a) C2H2 interacts with Ca (squarate) through π-π and “Hδ+…Oδ-” multiple van der Waals interaction. (b) C2H4 interacts with the framework through π-π interactions with distances (3.534 Å and 3.586 Å). (c) C2H6 interacts with the optimized structure through “Hδ+…Oδ-” multiple van der Waals interaction (2.809 Å to 3.613 Å). C, gray; Ca, blue; O, purple; H, light blue[49]
Fig. 5 DFT-D-calculated C2H2 adsorption binding sites in SIFSIX-1-Cu (a), SIFSIX-2-Cu (b), SIFSIX-2-Cu-i (c) (the different nets are highlighted in magenta and green for clarity)[9]
Fig. 6 Equilibrium snapshots of propane (a), propylene (b) in Mg-MOF-74 at 100 kPa[41]
Fig. 7 (a,b) DFT-D calculated C3H4 adsorption binding sites in the SIFSIX-3-Ni. (c) DFT-D calculated C3H4 adsorption binding sites in the SIFSIX-1-Cu. (d) DFT-D calculated optimized C3H4 adsorption sites of the SIFSIX-2-Cu-i (The different nets are highlighted in pink and turquoise). (Color code: F, red; Si, light blue; C, gray-40%; H, gray-25%, N, sky blue; Cu, lavender; Ni, bright green. The color of the C atoms in the C3H4 molecule is highlighted by orange) [58]
Fig. 8 (a, b) Schematic diagrams of the two types of cavities (Ⅰ and Ⅱ) in ELM-12 (Cu, green; C, gray; O, red; S, yellow; F, light green). (c, d) Neutron diffraction crystal structure of ELM-12?C3D4 showing the preferential binding sites for C3D4 molecules (sites Ⅰ and Ⅱ) and their close contacts with the framework[61]
Fig. 9 The DFT-D calculated results of the propyne and propadiene within ZU-62. F: red, Nb: dark blue; C: gray-40%, H: gray-25%, O: bright green, N: turquiose, Cu: yellow; the F-F distance includes the Van der Waals radius[63]
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