Table 2 Adsorption energy (\({E}_{ads}\)), adsorption distance (d), Bandgap energies of spin-up and spin-down states (\({E}_{g}^{spin-up}\) and \({E}_{g}^{spin-down}\)), charge transfer (Δq), and recovery time (τ) of the seven VOCs, related to GC, and interfering air molecules on Fe-doped carbon nanoribbon (N-CNRs:Fe).
VOCs | \({E}_{ads}\)(eV) | d (Å) | \({E}_{g}^{\uparrow }\)(eV) | \({E}_{g}^{\downarrow }\)(eV) | Property | Δq (e) | τ (sec) |
|---|---|---|---|---|---|---|---|
Pristine CNR | N/A | N/A | 0.0 | 0.227 | H/M | N/A | N/A |
2-pentanone | -0.802 | 2.44 | 0.278 | 0.0 | H/M | -0.098 | 8.554 |
Butanone | -0.899 | 2.48 | 0.281 | 0.0 | H/M | -0.073 | 414.218 |
Isoprene | -1.566 | 1.85 | 0.331 | 0.0 | H/M | -0.207 | 1.60 × 1014 |
Methylglyoxal | -1.260 | 1.89 | 0.318 | 0.0 | H/M | -0.447 | 7.73 × 108 |
N-decanal | -1.482 | 2.56 | 0.288 | 0.0 | H/M | -0.251 | 5.56 × 1012 |
N-pentanal | -1.057 | 2.39 | 0.298 | 0.0 | H/M | -0.115 | 2.30 × 108 |
Pyridine | -0.674 | 2.19 | 0.320 | 0.0 | H/M | -0.088 | 0.051 |
H2O | -0.760 | 2.34 | 0.279 | 0.0 | H/M | -0.012 | 1.590 |
O2 | -0.566 | 3.00 | 0.085 | 0.0 | H/M | -0.160 | 6.79 × 10–4 |
CO2 | -0.518 | 2.28 | 0.303 | 0.0 | H/M | -0.367 | 9.96 × 10–5 |
N2 | -0.768 | 3.30 | 0.272 | 0.0 | H/M | -0.009 | 2.195 |
