| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1544432 | Physica E: Low-dimensional Systems and Nanostructures | 2015 | 6 Pages |
•O molecule sitting atop the Ti5C atom is the most possible adsorption mode.•The O vacancies of (101) face are mainly formed in the inner layer.•(101) Surface containing O vacancies has the same gas adsorption behavior as the perfect (101) face.
sThe structural, adsorptive and electronic properties of oxygen adsorption on TiO2 (101) surface are investigated by first-principles calculation. The results show that adsorbed oxygen prefers to locate at Ti5C side, the adsorption energy is relatively low. The electronic structure of surface has no significant changes after oxygen adsorption, indicating weak interaction between adsorbed oxygen and surface of TiO2. The defective (101) face is mainly formed by oxygen vacancy in the inner layer, while the oxygen vacancy in the subsurface affect the adsorption performance slightly. The adsorption site is mainly at Ti5C for case of defective (101) face. That means the anatase TiO2 (101) face containing oxygen vacancy has the same gas adsorption mechanism as the perfect (101) face. This simulation mechanism may provide the instruction to further explore the TiO2-based thin film sensor.
Graphical abstractThe main objective of this study is to understand the sensing origin of anatase TiO2 and provide an insight into why gas sensitivity of anatase TiO2 is not so excellent.Figure optionsDownload full-size imageDownload as PowerPoint slide
