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Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study Научная публикация

Журнал Surface Science
ISSN: 0039-6028
Вых. Данные Год: 2014, Том: 630, Страницы: 265-272 Страниц : 8 DOI: 10.1016/j.susc.2014.08.022
Ключевые слова Density functional calculations, Oxygen activation, Silica support, Silver clusters
Авторы Shor Aleksey M. 1 , Laletina Svetlana S. 1 , Ivanova Shor Elena A. 1,2 , Nasluzov Vladimir A. 1 , Bukhtiyarov Valery I. 3 , Rösch Notker 4,5
Организации
1 Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
2 Siberian Federal University, 660041 Krasnoyarsk, Russian Federation
3 Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation
4 Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany
5 Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore

Информация о финансировании (1)

1 Президиум РАН 45

Реферат: The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O2 with small Agn clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O2 adsorption, molecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O2 dissociation seems feasible on both silver clusters, Ag3 and Ag4, but relatively high activation barriers render O2 dissociation less probable than O2 desorption.
Библиографическая ссылка: Shor A.M. , Laletina S.S. , Ivanova Shor E.A. , Nasluzov V.A. , Bukhtiyarov V.I. , Rösch N.
Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study
Surface Science. 2014. V.630. P.265-272. DOI: 10.1016/j.susc.2014.08.022 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
Поступила в редакцию: 2 апр. 2014 г.
Принята к публикации: 18 авг. 2014 г.
Опубликована online: 27 авг. 2014 г.
Опубликована в печати: 1 дек. 2014 г.
Идентификаторы БД:
Web of science: WOS:000344435900036
Scopus: 2-s2.0-84907815782
РИНЦ: 23993575
Chemical Abstracts: 2014:1472406
Chemical Abstracts (print): 161:705924
OpenAlex: W1978986001
Цитирование в БД:
БД Цитирований
Web of science 14
Scopus 13
РИНЦ 13
OpenAlex 14
Альметрики: