Table 1. Top 10 MOFs Identified (Based on Overall Rankings) for the SO2/CH4, SO2/CO2, and SO2/N2 Separationa.
| structure | SSO2/X | ΔNSO2 (mol/kg) | RSO2 (%) | GCD (Å) | PLD (Å) | LCD (Å) | SA (m2/g) | void fr. | pore vol. (cm3/g) | func. group | metal |
|---|---|---|---|---|---|---|---|---|---|---|---|
| SO2/CH4 | |||||||||||
| m2_o12_o29_pcu.260 | 669.8 | 18.3 | 96.0 | 7.63 | 5.63 | 7.58 | 3979.3 | 0.695 | 1.115 | OH–Cl | Cu |
| m2_o12_o29_pcu.221 | 630.4 | 19.5 | 96.3 | 7.74 | 6.38 | 7.74 | 4202.2 | 0.711 | 1.209 | OH | Cu |
| m2_o12_o27_pcu.188 | 636.1 | 18.0 | 95.7 | 8.43 | 6.92 | 8.38 | 3731.9 | 0.680 | 1.129 | NHMe | Cu |
| m2_o12_o29_pcu.2 | 642.1 | 17.4 | 95.7 | 7.70 | 6.66 | 7.69 | 3819.1 | 0.685 | 1.088 | OH | Cu |
| m2_o12_o27_pcu.168 | 575.4 | 18.1 | 97.3 | 7.66 | 6.87 | 7.63 | 3511.5 | 0.686 | 1.137 | NHMe | Cu |
| m2_o12_o29_pcu.249 | 684.1 | 16.8 | 95.2 | 7.62 | 6.36 | 7.62 | 3674.3 | 0.672 | 1.035 | OH | Cu |
| m2_o12_o29_pcu.85 | 555.7 | 19.0 | 97.6 | 7.75 | 6.37 | 7.74 | 4175.3 | 0.709 | 1.206 | OH | Cu |
| m2_o12_o29_pcu.155 | 531.3 | 19.1 | 97.5 | 7.83 | 6.65 | 7.83 | 4212.5 | 0.707 | 1.195 | OH | Cu |
| m2_o12_o29_pcu.157 | 685.0 | 17.6 | 94.0 | 7.60 | 6.34 | 7.60 | 4056.3 | 0.692 | 1.112 | COOH | Cu |
| m2_o12_o18_pcu.79 | 766.7 | 14.8 | 94.4 | 7.79 | 6.49 | 7.70 | 2590.2 | 0.617 | 0.846 | CN | Cu |
| SO2/CO2 | |||||||||||
| m2_o11_o17_pcu.118 | 62.1 | 15.3 | 94.6 | 9.17 | 7.65 | 9.17 | 3054.3 | 0.686 | 1.060 | Me | Cu |
| m2_o11_o17_pcu.143 | 61.2 | 14.6 | 94.3 | 8.64 | 7.42 | 8.57 | 3013.6 | 0.665 | 1.005 | Me | Cu |
| m2_o11_o17_pcu.95 | 62.7 | 15.6 | 93.2 | 9.16 | 7.65 | 9.13 | 3240.8 | 0.700 | 1.102 | bare | Cu |
| m2_o17_o22_pcu.190 | 62.5 | 16.1 | 92.9 | 9.96 | 7.45 | 9.95 | 3421.6 | 0.668 | 1.094 | bare | Cu |
| m2_o17_o22_pcu.29 | 63.0 | 16.1 | 92.6 | 9.96 | 7.45 | 9.96 | 3491.9 | 0.669 | 1.096 | bare | Cu |
| m3_o12_o17_pcu.56 | 75.5 | 13.4 | 91.0 | 7.83 | 7.36 | 7.72 | 2708.6 | 0.641 | 0.881 | Me–Cl | Zn |
| m2_o11_o17_pcu.246 | 63.6 | 13.6 | 93.5 | 9.15 | 7.65 | 9.15 | 2748.1 | 0.680 | 0.950 | Br | Cu |
| m2_o11_o17_pcu.106 | 74.7 | 12.5 | 92.5 | 8.12 | 7.45 | 8.12 | 2495.7 | 0.628 | 0.812 | F–HCO | Cu |
| m2_o17_o22_pcu.257 | 62.2 | 16.2 | 92.6 | 9.95 | 7.45 | 9.95 | 3510.6 | 0.669 | 1.096 | bare | Cu |
| m2_o11_o17_pcu.265 | 58.7 | 14.5 | 94.2 | 9.04 | 7.65 | 9.04 | 3032.5 | 0.679 | 1.024 | HCO | Cu |
| SO2/N2 | |||||||||||
| m2_o12_o18_pcu.79 | 4314.6 | 15.0 | 94.7 | 7.79 | 6.49 | 7.70 | 2590.2 | 0.617 | 0.846 | CN | Cu |
| m2_o12_o29_pcu.249 | 3396.7 | 17.1 | 95.3 | 7.62 | 6.36 | 7.62 | 3674.3 | 0.672 | 1.035 | OH | Cu |
| m2_o12_o29_pcu.260 | 3114.0 | 18.6 | 95.8 | 7.63 | 5.63 | 7.58 | 3979.3 | 0.695 | 1.115 | OH–Cl | Cu |
| m2_o12_o18_pcu.84 | 4380.1 | 16.4 | 92.5 | 7.86 | 6.86 | 7.67 | 3085.9 | 0.665 | 0.989 | bare | Cu |
| m2_o12_o18_pcu.195 | 4461.8 | 16.4 | 92.1 | 7.88 | 6.85 | 7.65 | 3068.7 | 0.665 | 0.988 | bare | Cu |
| m2_o12_o18_pcu.162 | 3278.0 | 14.7 | 97.1 | 7.80 | 6.46 | 7.80 | 2544.3 | 0.628 | 0.839 | Cl | Cu |
| m2_o12_o18_pcu.87 | 4186.6 | 16.4 | 92.7 | 7.86 | 6.86 | 7.73 | 3079.8 | 0.665 | 0.989 | bare | Cu |
| m2_o12_o18_pcu.46 | 4218.7 | 16.4 | 92.4 | 7.88 | 6.85 | 7.65 | 3055.0 | 0.665 | 0.988 | bare | Cu |
| m2_o12_o18_pcu.4 | 4168.8 | 16.4 | 92.5 | 7.86 | 6.86 | 7.73 | 3053.3 | 0.665 | 0.989 | bare | Cu |
| m2_o12_o18_pcu.42 | 4292.3 | 16.4 | 92.0 | 7.86 | 6.86 | 7.73 | 3048.7 | 0.665 | 0.989 | bare | Cu |
a
GCD = global cavity diameter, PLD = pore limiting diameter, LCD = largest cavity diameter, SA = surface area, void fr. = void fraction, pore vol. = pore volume, and X = CH4, CO2, or N2.