Table 1 Adsorption energy (\({E}_{ads}\)), Magnetization (M) and the absolute value of change of magnetization (|ΔM|) for the seven VOCs, related to GC biomarkers, on pristine and TM-doped N-CNRs.
VOCs | Pristine C48N4 NR (Mo = 0.0 \({\mu }_{B}\)) | Mn-doped (Mo = 4.98 \({\mu }_{B}\)) | Fe-doped (Mo = 3.97 \({\mu }_{B}\)) | Co-doped (Mo = 2.96 \({\mu }_{B}\)) | Ni-doped (Mo = 2.00 \({\mu }_{B}\)) | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
\({E}_{ads}\) (eV) | M (\({\mu }_{B}\)) | |ΔM| (\({\mu }_{B}\)) | \({E}_{ads}\) (eV) | M (\({\mu }_{B}\)) | |ΔM| (\({\mu }_{B}\)) | \({E}_{ads}\) (eV) | M (\({\mu }_{B}\)) | |ΔM| (\({\mu }_{B}\)) | \({E}_{ads}\) (eV) | M (\({\mu }_{B}\)) | |ΔM| (\({\mu }_{B}\)) | \({E}_{ads}\) (eV) | M (\({\mu }_{B}\)) | |ΔM| (\({\mu }_{B}\)) | |
2-pentanone (C5H10O) | -0.50 | 0 | 0 | -0.42 | 4.94 | 0.04 | -0.80 | 4.03 | 0.06 | -0.53 | 2.83 | 0.13 | -0.39 | 1.94 | 0.06 |
Isoprene (C5H8) | -0.41 | 1.02 | 1.02 | -0.79 | 5.00 | 0.02 | -0.90 | 4.06 | 0.09 | -0.73 | 3.14 | -0.18 | -0.18 | 1.89 | 0.11 |
Butanone (C4H8O) | -0.20 | 0 | 0 | -0.73 | 4.92 | 0.06 | -1.57 | 3.86 | 0.11 | -0.98 | 2.93 | 0.03 | -0.42 | 1.59 | 0.41 |
Methylglyoxal (C3H4O2) | -0.06 | 2.12 | 2.12 | -0.56 | 4.46 | 0.52 | -1.26 | 3.80 | 0.17 | -0.60 | 2.69 | 0.27 | -0.01 | 1.56 | 0.44 |
N-decanal (C10H20O) | -0.74 | 0 | 0 | -0.85 | 4.95 | 0.03 | -1.48 | 4.00 | 0.03 | -0.77 | 2.90 | 0.06 | -0.79 | 1.98 | 0.02 |
N-pentanal (C5H10O) | -0.45 | 0 | 0 | -0.36 | 4.93 | 0.05 | -1.06 | 4.01 | 0.04 | -0.54 | 2.85 | 0.11 | -0.39 | 1.86 | 0.14 |
Pyridine (C5H5N) | -0.15 | 0 | 0 | -0.60 | 5.00 | 0.02 | -0.67 | 3.95 | 0.02 | -0.10 | 2.83 | 0.13 | -0.15 | 1.72 | 0.28 |
