Quantum-chemical study of the effect of oxygen on the formation of active sites of silver clusters during the selective adsorption of hydrocarbons

Lanin, S.N.; Polynskaya, Y.G.; Pichugina, D.A.; Nguen, V.; Beletskaya, A.V.; Kuz’menko, N.E.; Shestakov, A.F.

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: 14 сентября 2013 г.

Авторы: Lanin S.N., Polynskaya Yu G., Pichugina D.A., Nguen V., Beletskaya A.V., Kuz’menko N.E., Shestakov A.F.
Журнал: Russian Journal of Physical Chemistry A
Том: 87
Номер: 9
Год издания: 2013
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 1520
Последняя страница: 1526
DOI: 10.1134/S0036024413090112
Аннотация: Abstract—Density functional theory (PBE with a modified Dirac–Coulomb–Breit Hamiltonian) is used to simulate the adsorption of hydrocarbons (С2H2, C2H4, C2H6) on the surface of a sorbent containing Ag0, Agδ+, and AgO sites. The dynamics of change in the structural characteristics of Agn (n ≤ 10) is analyzed and the adsorption of oxygen on Ag8 and Ag10 is studied to select the adsorption site model. Studying the interaction of hydrocarbons with Ag8, Ag10, Ag , Ag10O, and Ag10O2 clusters reveals that the presence of oxygen leads to an increase in the activation of unsaturated hydrocarbons, and the adsorption energy of С2H2 increases tenfold. It is found that the role of adsorbed oxygen is not only to form adsorption sites of hydrocarbons (Agδ+) but also to bind С2H2 and C2H4 directly to the sorbent’s surface.
Добавил в систему: Ланин Сергей Николаевич

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Quantum-chemical study of the effect of oxygen on the formation of active sites of silver clusters during the selective adsorption of hydrocarbonsстатья

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