Table 7 Calculated TDM (Debye), band gap ΔEg (eV), adsorbtion energy EAds(eV), Gibbs free energy ΔGf (eV) and stability constant log K for PVA-ZnO and PVA-ZnO-G with 5 water molecules.
Structure | TDM (Debye) | ∆Eg (eV) | EAds(eV) | ΔGf (eV) | log K |
|---|---|---|---|---|---|
PVA-ZnO-5H2O | 10.9494 | 1.1777 | −0.6558 | −0.6558 | 11.0895 |
PVA-ZnO-G-5H2O | 21.0848 | 0.503 | −0.7592 | −0.7592 | 12.8380 |