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Studying the Effect of Doping Au20(SR)16 Cluster with Copper and Silver in the Activation of CO and O2, Based on DFT Dataстатья
- Авторы: Bandurist P.S., Pichugina D.A., Kuzmenko N.E.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 96
- Номер: 8
- Год издания: 2022
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 1715
- Последняя страница: 1718
- DOI: 10.1134/s0036024422080040
- Аннотация: Density functional theory (DFT) (PBE) is used to calculate the structure of bimetallic clusters Cu@Au19(SCH3)16 and Ag@Au19(SCH3)16, which are of interest as precursors for obtaining nanoparticles of controlled size. It is shown that silver occupies a position in the core of a cluster, while copper can be found in both the core and its shell. Models of O2 and CO adsorption on Cu@Au19(SCH3)16 and Ag@Au19(SCH3)16 show that copper in a cluster’s shell promotes the activation of CO. In a cluster’s core, it has a positive effect on the gold atoms of the staple fragment, enhancing the activation of CO. O2 can be activated on Cu(shell)@Au19(SCH3)16, making the latter a promising catalytic system for reactions with the participation of O2 and CO.
- Добавил в систему: Бандурист Павел Сергеевич