Table 6.
Highest-capacity MOFs, as identified by ML and verified with GCMC, under pressure swing and temperature + pressure swing conditions
| Name | Source | Density (g cm−3) | Grav. surface area (m2 g−1) | Vol. surface area (m2 cm−3) | Void fraction | Pore volume (cm3 g−1) | Largest cavity diameter (Å) | Pore limiting diameter (Å) | Usable grav. capacity (wt %) |
Usable vol. capacity (g-H2 L−1) |
||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GCMC | ML | GCMC | ML | |||||||||
| Pressure swing | ||||||||||||
| mof_7642 | ToBaCCo | 0.30 | 5,561 | 1,695 | 0.89 | 2.93 | 12.8 | 11.8 | 11.1 | 10.3 | 40.5 | 37.4 |
| mof_7690 | ToBaCCo | 0.30 | 5,715 | 1,706 | 0.89 | 2.98 | 12.8 | 12.0 | 11.3 | 10.4 | 40.3 | 37.3 |
| mof_7594 | ToBaCCo | 0.40 | 5,070 | 2,031 | 0.86 | 2.15 | 11.2 | 9.7 | 8.6 | 7.9 | 39.9 | 37.0 |
| mof_7210 | ToBaCCo | 0.29 | 5,936 | 1,730 | 0.89 | 3.04 | 13.4 | 11.7 | 11.4 | 10.5 | 39.8 | 37.1 |
| mof_7738 | ToBaCCo | 0.25 | 6,054 | 1,502 | 0.90 | 3.64 | 14.5 | 13.5 | 13.0 | 12.0 | 39.7 | 37.0 |
| hypotheticalMOF_5045702_i_1_j_24_k_20_m_2 | NW | 0.31 | 5,926 | 1,820 | 0.88 | 2.87 | 16.0 | 11.0 | 10.9 | 10.1 | 39.7 | 37.2 |
| str_m3_o19_o19_f0_nbo.sym.1.out | UO | 0.31 | 5,073 | 1,583 | 0.90 | 2.88 | 17.7 | 12.9 | 10.8 | 10.1 | 39.7 | 37.1 |
| hypotheticalMOF_5037315_i_1_j_20_k_12_m_1 | NW | 0.31 | 5,818 | 1,787 | 0.88 | 2.86 | 16.0 | 11.0 | 10.9 | 10.0 | 39.7 | 37.0 |
| hypotheticalMOF_5037467_i_1_j_20_k_12_m_8 | NW | 0.31 | 5,860 | 1,800 | 0.88 | 2.85 | 16.0 | 11.0 | 10.9 | 10.0 | 39.7 | 37.0 |
| str_m3_o5_o20_f0_nbo.sym.1.out | UO | 0.39 | 4,772 | 1,882 | 0.87 | 2.22 | 14.1 | 9.6 | 8.7 | 8.1 | 39.7 | 37.2 |
| Temperature + pressure swing | ||||||||||||
| str_m1_o1_o11_f0_pcu.sym.102.out | UO | 0.45 | 4,352 | 1,974 | 0.84 | 1.84 | 12.9 | 10.1 | 10.4 | 9.7 | 53.1 | 48.1 |
| str_m1_o1_o11_f0_pcu.sym.117.out | UO | 0.47 | 4,162 | 1,977 | 0.83 | 1.74 | 12.8 | 9.9 | 9.9 | 9.0 | 52.8 | 48.0 |
| str_m1_o1_o11_f0_pcu.sym.121.out | UO | 0.47 | 4,263 | 2,006 | 0.83 | 1.76 | 12.1 | 10.2 | 10.0 | 9.4 | 52.7 | 48.1 |
| str_m1_o1_o11_f0_pcu.sym.13.out | UO | 0.46 | 4,326 | 2,005 | 0.83 | 1.79 | 12.7 | 9.9 | 10.1 | 9.3 | 52.6 | 48.0 |
| str_m1_o1_o11_f0_pcu.sym.159.out | UO | 0.58 | 3,703 | 2,138 | 0.80 | 1.38 | 10.4 | 8.6 | 8.3 | 7.6 | 52.6 | 48.5 |
| str_m1_o1_o11_f0_pcu.sym.200.out | UO | 0.45 | 4,359 | 1,978 | 0.84 | 1.84 | 12.9 | 10.1 | 10.3 | 9.6 | 52.6 | 48.1 |
| str_m1_o1_o11_f0_pcu.sym.212.out | UO | 0.60 | 3,417 | 2,035 | 0.83 | 1.39 | 12.0 | 10.1 | 8.1 | 7.5 | 52.5 | 48.1 |
| str_m1_o1_o11_f0_pcu.sym.51.out | UO | 0.46 | 4,330 | 2,007 | 0.83 | 1.79 | 11.9 | 9.9 | 10.1 | 9.3 | 52.5 | 48.1 |
| str_m1_o1_o11_f0_pcu.sym.71.out | UO | 0.45 | 4,436 | 1,980 | 0.84 | 1.87 | 13.0 | 10.9 | 10.4 | 9.7 | 52.5 | 48.1 |
| str_m1_o1_o11_f0_pcu.sym.89.out | UO | 0.58 | 3,507 | 2,043 | 0.83 | 1.42 | 12.4 | 9.8 | 8.2 | 7.7 | 52.5 | 48.1 |