Квантово-хімічне дослідження просторової будови і електронної структури активних центрів поверхні бездефектного нанодисперсного анатазу та допованого його кластером Ag2 похідного

О.V. Filonenko; V.V. Lobanov; O.P. Yavorovsky; V.M. Riabovol; М.М. Zahornyi; О.Y. Khyzhun

doi:10.15330/pcss.26.1.35-42

Authors

О.V. Filonenko O.O. Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine
V.V. Lobanov O.O. Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv, Ukraine
O.P. Yavorovsky Bogomolets National Medical University, Kyiv, Ukraine
V.M. Riabovol Bogomolets National Medical University, Kyiv, Ukraine
М.М. Zahornyi Frantsevich Institute for Problems of Materials Science NASU, Kyiv, Ukraine
О.Y. Khyzhun Frantsevich Institute for Problems of Materials Science, Kyiv, Ukraine

DOI:

https://doi.org/10.15330/pcss.26.1.35-42

Keywords:

anatase surface, adsorption of Argentum dimers, density functional method

Abstract

The density functional method with a hybrid exchange-correlation B3LYP functional and the valence basis set sbkjc with an effective core potential was used to perform quantum chemical modeling of Ag dimers' adsorption centers on the anatase surface. Changes in the geometric and electronic structure of the Ag₂ cluster during adsorption were analyzed, and the most stable positions on the TiO₂ surface were determined.

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