7. Values of Adsorption Energy (E ads), HOMO-LUMO Gap (E gap), Electronic Sensitivity (ΔE gap), Sensitivity (S), Selectivity Coefficient (κ), and Mulliken Charge SO2 (Q SO2 ) Calculated for the Interaction of Gases CO, COCl2, CH4, H2O, N2, CO2, H2S, and N2O with Cr@B12N12 .
| system | Eads/eV | Egap/eV | ΔE gap/% | S | κSO2‑int | QSO2 /|e| |
|---|---|---|---|---|---|---|
| Cr@B12N12–SO2 | –0.96 | 0.73 | 79.30 | 4.5 × 1023 | –0.207 | |
| Cr@B12N12–CO | –0.07 | 1.97 | 44.14 | 1.4 × 1013 | 3.0 × 1010 | 0.070 |
| Cr@B12N12–COCl2 | –0.19 | 2.30 | 34.96 | 2.7 × 1010 | 1.7 × 1013 | 0.088 |
| Cr@B12N12–CH4 | –0.06 | 3.60 | 2.03 | 0.75 | 5.9 × 1023 | 0.015 |
| Cr@B12N12–H2O | –0.67 | 3.47 | 1.64 | 2.08 | 2.1 × 1023 | 0.243 |
| Cr@B12N12–N2 | –0.06 | 3.51 | 0.57 | 0.48 | 9.4 × 1023 | 0.019 |
| Cr@B12N12–CO2 | –0.13 | 3.51 | 0.49 | 0.40 | 1.1 × 1024 | 0.022 |
| Cr@B12N12–H2S | –0.26 | 3.52 | 0.24 | 0.18 | 2.5 × 1024 | 0.269 |
| Cr@B12N12–N2O | –0.13 | 3.52 | 0.14 | 0.10 | 4.3 × 1024 | 0.040 |