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On the Mechanism of the Reaction between Thiolate-Protected GoldClusters and Molecular Oxygen: What is Activated?статья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 марта 2020 г.
- Авторы: Pichugina Daria A., Nikitina Nadezhda A., Kuz’menko N.E.
- Журнал: Journal of Physical Chemistry C
- Том: 124
- Номер: 5
- Год издания: 2020
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 3080
- Последняя страница: 3086
- DOI: 10.1021/acs.jpcc.9b10286
- Аннотация: The various energy pathways of Au20(SCH3)16 oxidation were simulated in the gas phase and on a CeO2 surface at the density functional theory/Perdew−Burke−Ernzerhof (DFT/PBE) level. Due to the high stability and strong Au−S bonds of the protected cluster, there was no stable complex with oxygen. Alternative processes were considered: oxidation of staple (AuSCH3)x fragments and the cluster, in which one, two, and three thiolate ligands were removed (Au20(SCH3)16−x, x = 1−3). It was shown that peroxide and superoxide complexes formed only if the cluster fragments reacted with singlet oxygen. Oxygen was sufficiently absorbed on Au20(SCH3)16−x. The structures of Au20(SCH3)16 and Au20(SCH3)16−x on the CeOx surface were studied in detail. After deposition of the cluster on ceria, the thiolate ligands were lost. Oxygen was activated on Au20(SCH3)13/CeOx near the particle−support interface (the adsorption energy was −112 kJ/ mol).
- Добавил в систему: Никитина Надежда Анатольевна
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | Statya.pdf | 2,8 МБ | 8 февраля 2020 [Nikitina_NA] |