Research Article
Adsorption Mechanism of Typical Gases Exhaled by Lung Cancer Patients on the Anatase TiO2 (101) Surface
Table 2
Energy of the anatase TiO2 (101) surface and three gas molecules.
| | Calculation system | EHOMO (eV) | ELUMO (eV) | E1 (eV) | E2 (eV) |
| | TiO2 | −0.2749 | −0.2033 | — | — | | C6H6 | −0.2204 | −0.0287 | 0.2462 | 0.0171 | | C8H8 | −0.1973 | −0.0601 | 0.2148 | 0.0041 | | C5H8 | −0.1980 | −0.0515 | 0.2234 | 0.0053 |
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