Table 2.
Calculated adsorption energy (in eV) and bond lengths (in Å) of the most stable structure of dye@TiO2 systems by DFT + U method with optB86b-vdW density functional.
| System | E Ads | d Ti 1 -O 1 | d Ti 2 -O 2 | d Ti-O | d H-O |
|---|---|---|---|---|---|
| THQ1/TiO2 | −2.19 | 2.12 | 2.05 | 2.09 | 0.974 |
| THQ2/ TiO2 | −2.03 | 2.09 | 2.07 | 2.09 | 0.974 |
| THQ3/TiO2 | −1.77 | 2.13 | 2.06 | 2.10 | 0.973 |
| THQ5/TiO2 | −1.42 | 2.09 | 2.06 | 2.08 | 0.973 |
| THQ7/TiO2 | −1.92 | 2.10 | 2.06 | 2.08 | 0.973 |
| THQ8/TiO2 | −2.01 | 2.09 | 2.06 | 2.06 | 0.973 |
| THQ9/TiO2 | −3.77 | 2.10 | 2.06 | 2.08 | 0.973 |
| DI293/TiO2 | −2.12 | 2.09 | 2.05 | 2.07 | 0.974 |