Table 2. Adsorption results like adsorption energies (Ead), distances (d), work functions (Φ), work function changes (ΔΦ) and recovery times (τ) for SO2, SO2F2 and SOF4 molecules on the Ir modified BP/BSe heterostructures.
| Structure | E ad (eV) | d (Å) | Φ (eV) | Δφ (eV) | τ (s) |
|---|---|---|---|---|---|
| Ir-BP-BSe@H2S | −0.68 | 2.33 (Ir–S) | 5.00 | −0.25 | 0.32 |
| Ir-BP-BSe@SO2F2(i) | −2.97 | 1.98 (Ir–F) | 6.25 | 1.00 | 1.60 × 1038 |
| Ir-BP-BSe@SO2F2(ii) | −0.45 | 2.78 (Ir–S) | 5.21 | −0.04 | 4.06 × 10−5 |
| Ir-BP-BSe@SOF4(i) | −2.55 | 2.07 (Ir–O) | 5.63 | 0.38 | 1.33 × 1031 |
| Ir-BP-BSe@SOF4(ii) | −2.62 | 2.16 (Ir–O), 2.31 (Ir–S) | 5.92 | 0.67 | 1.98 × 1032 |