Table 1. Adsorption Energy (ΔGabs) of CCOFsa.
compound | ΔGabs, I2 | ΔGabs, I3– | ΔGabs, I5– | ΔGabs, I+ |
---|---|---|---|---|
COF-TpgDB Tpg sites | 198.08 | 195.66 | 236.74 | 151.93 |
COF-TpgDB DB sites | 198.88 | 195.43 | 316.59 | 151.74 |
COF-TpgBD Tpg sites | 283.60 | 300.54 | 390.70 | 235.28 |
COF-TpgBD BD sites | 284.67 | 281.91 | 408.77 | 195.66 |
COF-TpgTd Tpg sites | 204.72 | 217.68 | 252.51 | 247.98 |
COF-TpgTd Td sites | 205.99 | 209.32 | 334.91 | 236.84 |
Unit for ΔGabs is kcal/mol.