Table 2. Calculated adsorption energy (Eads), adsorption distance (AD), and recovery times for gas–adsorbent systems.
| Structure | E ads (eV) | AD (Å) (before) | AD (Å) (after) | Recovery times (s) |
|---|---|---|---|---|
| HF + BP | −0.276 | 2.924 | 2.224 | 5.7 × 10−11 |
| H2S + BP | −0.133 | 3.273 | 3.191 | 2.3 × 10−13 |
| HF + Al-BP | −1.651 | 3.433 | 1.692 | 6.7 × 1012 |
| H2S + Al-BP | −0.828 | 3.467 | 2.422 | 1.1 × 10−1 |
| HF + Ti-BP | −0.502 | 2.415 | 2.315 | 3.5 × 10−7 |
| H2S + Ti-BP | −0.584 | 2.896 | 2.727 | 8.5 × 10−6 |