Research Article
Correlation between the Photocatalytic Degradability of PAHs over Pt/TiO2-SiO2 in Water and Their Quantitative Molecular Structure
Table 3
Summary of
,
, and GAP for NP, FL, PHE, PYR, BaP, and DahA.
| | | NP | FL | PHE | PYR | BaP | DahA |
| | HOMO (eV) | −8.7099 | −8.7109 | −8.6171 | −8.0692 | −7.9173 | −8.2570 | | LUMO (eV) | −0.2650 | −0.2088 | −0.4085 | −0.9225 | −1.1142 | −0.8041 | | GAP (eV) | 8.4449 | 8.5021 | 8.2086 | 7.1467 | 6.8031 | 7.4529 | | Degradation accelerated by Pt/TiO2-SiO2 | No | No | No | Yes | Yes | Yes |
|
|
