2. Adsorption Energies (E ads), Minimum Interaction Distances (d), and Bader Charges (Q) for NO2 and SO2 on b(g)-ZnCdO2 Structures.
system | gas | stable site | Eads (eV) | d (Å) | Q (e) |
---|---|---|---|---|---|
b-ZnCdO2 | NO2 | H1 | –1.63 | 2.72 | –0.22 |
SO2 | A3 | –1.45 | 2.04 | –0.17 | |
g-ZnCdO2 | NO2 | H1 | –1.88 | 2.58 | –0.44 |
SO2 | H1 | –0.55 | 2.99 | –0.12 |