Table 1 Adsorption distances (d, Å), formation energies (Eform, eV), and the corresponding sorption energies (∆Eads, kcal/mol) of the NO2 molecule on the original and modified sensors at the HSE06/TZVP level of theory.
Sensor | d | Eform | ∆Eads |
|---|---|---|---|
BP | 2.79 | – | − 0.45 |
Li-BP | 1.82 | − 1.63 | − 9.68 |
Na-BP | 0.31 | − 1.17 | − 24.36 |
K-BP | 0.50 | − 1.27 | − 20.59 |
