8. Comparison of Sensing Materials for the Detection of Sulfur Dioxide (SO2).
| sensor | functional/basis set | Eads/eV | ΔE gap/% | refs |
|---|---|---|---|---|
| GaB11N12 | B3LYP/6–31G(d) | –2.80 | 67.45 | Soltani et al. |
| MgB11N12 | B3LYP/6–31G(d) | –3.39 | 75.37 | Soltani et al. |
| Ni-decorated B12N12 | B3LYP/6–31G(d,p) | –1.82 | 36.90 | Rad and Ayub |
| B24N24 | B3LYP-D3/6–31G(d) | –0.49 | 45.87 | Ding and Gu |
| Be12O12 | B3LYP-D3/6–31G(d,p) | –0.68 | 15.97 | Badran et al. |
| Mg12O12 | B3LYP-D3/6–31G(d,p) | –2.11 | 2.60 | Badran et al. |
| Zn24 | TPSSh/Lanl2DZ | –4.26 | 46.08 | Mohammadi et al. |
| Zn12O12 | TPSSh/Lanl2DZ | –0.54 | 55.13 | Mohammadi et al. |
| Cu2Zn10O12 | B3LYP/LanL2DZ | –2.64 | 4.98 | Albargi et al. |
| B12P12 | B3LYP/6–31G(d,p) | –0.15 | 45.67 | Hussain et al. |
| Zn–B12P12 | B3LYP/6–31G(d,p) | –1.08 | 55.97 | Hussain et al. |
| aza-macrocycle | ωB97XD/6–31 + G(d,p) | –0.24 | 1.29 | Siddique et al. |
| g-C3N4 | B3LYP/6–31G(d,p) | –0.28 | 7.45 | Ashiq et al. |
| Pt-decorated graphene | B3LYP/6–31G(d,p) | –0.85 | 25.10 | Rad and Zareyee |
| T-boron nitride (TBN) | PBE/DNP | –0.911 | 6.5 | Shamim et al. |
| Fe-CNT | PBE/DNP | –1.298 | 28.40 | An et al. |
| Si-CNT | PBE/DNP | –1.66 | 42.59 | Parkar et al. |
| P-doped TGC | B3LYP-D3/6–31G(d) | –0.21 | 74.19 | Ahmed et al. |
| Cr@B12N12 | B3LYP-D3/6–31G(d,p) | –0.96 | 79.30 | This work |
a
Without BSSE correction.
b
With BSSE correction.
c
Calculated value using E gap from the literature.
d
Literature data.