Adsorption energy (AE), the shortest equilibrium distance between molecules and nanosheet (D) and Hirshfeld charge transfer (CT) for the most stable configurations of SO2 and NO2 on metal doped GaNNSs.
| Configurations | AE (kcal mol−1) | D (Å) | CTa (e) |
|---|---|---|---|
| NO2 | 0.00 | ||
| NO2–TiGa-GaNNS | −76.83 | 2.025 | 0.21 |
| NO2–TiN-GaNNS | −70.68 | 2.048 | 0.25 |
| NO2–CrGa-GaNNS | −54.79 | 1.912 | 0.22 |
| NO2–CrN-GaNNS | −60.81 | 1.952 | 0.31 |
| SO2 | |||
| SO2–TiGa-GaNNS | −61.06 | 2.000 | 0.16 |
| SO2–TiN-GaNNS | −58.36 | 1.896 | 0.21 |
| SO2–CrGa-GaNNS | −40.46 | 1.834 | 0.27 |
| SO2–CrN-GaNNS | −53.28 | 2.124 | 0.26 |
a
Absolute value of the sum of atomic charges in complexed gases.