Квантовохімічні розрахунки адсорбції молекули O2 на поверхні (001) анатазу
In this paper, using quantum-chemical calculations of the cluster model of Ti14H22O40 (DFT / B3LYP / 6-31 (d, p)), it has been found that the formation of oxygen vacancies on the (001) anatase surface leads to reduction in the band gap TiO2. Adsorption of molecular oxygen on the defect-free (001) ti...
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| Date: | 2016 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | Ukrainian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2016
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/606 |
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| Journal Title: | Surface |
| Download file: |  |