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Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagentsстатья Исследовательская 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: 24 января 2020 г.
- Авторы: Polynski Mikhail V., Ananikov Valentine P.
- Журнал: ACS catalysis
- Том: 9
- Номер: 5
- Год издания: 2019
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 3991
- Последняя страница: 4005
- DOI: 10.1021/acscatal.9b00207
- Аннотация: Reversible leaching of palladium nanoparticles occurs in a variety of catalytic reactions including cross-couplings, amination, the Heck reaction, etc. It is complemented by capturing of soluble palladium species on the surface of nanoparticles and de novo formation of nanoparticles from Pd precatalysts. We report here a detailed computational study of leaching/capture pathways and analysis of related stabilization energies. We demonstrate the validity of the “cocktail-of-species” model for the description of Pd catalysts in ArX oxidative-addition-dependent reactions. Three pools of Pd species were evaluated, including (1) the pool of catalytically active Pd nanoparticles with a high concentration of surface defects, (2) the pool of monomeric and oligomeric L[ArPdX]nL species, and (3) the pool of irreversibly deactivated Pd. Stabilization by ArX oxidative addition, coordination of base species, and binding of X– anions were found to be crucial for “cocktail”-type systems, and the corresponding reaction en...
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