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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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Bibliographic Details
Date:2016
Main Authors: Smirnova, O. V., Grebenyuk, A. G., Lobanov, V. V.
Format: Article
Language:Ukrainian
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2016
Online Access:https://surfacezbir.com.ua/index.php/surface/article/view/606
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Journal Title:Surface
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