Quantum Chemical Calculation of the Catalytic Reaction of Ethane Dehydrogenation on Gallium Oxide–Hydroxide Binuclear Clusters in Oxidized GaO/ZSM5 Zeolite Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
||||
---|---|---|---|---|---|
Output data | Year: 2009, Volume: 50, Number: 5, Pages: 752-759 Pages count : 8 DOI: 10.1134/S0023158409050188 | ||||
Tags | Zeolite; Gallium; Hydrogen Molecule; Aluminum Atom; Santen | ||||
Authors |
|
||||
Affiliations |
|
Funding (1)
1 | Russian Foundation for Basic Research | 05-03-33103 |
Abstract:
The catalytic activity of oxidized GaO/HZSM-5 in the reaction of alkane dehydrogenation can be due to hydrogenated gallium oxide clusters stabilized in the cationic positions of the zeolite. The binuclear gallium oxide clusters [Ga2O2]2+ in oxidized gallium-substituted high-silica zeolite HZSM-5, which are isomeric to two gallyl ions [GaO]+ stabilized on two spatially separated lattice aluminum ions, were considered using the DFT method within the framework of a cluster approach. It was found that, even in the case of a relatively large distance between these aluminum ions, gallium oxide particles in oxidized GaO/HZSM-5 can occur as charged planar [Ga2O2]2+ four-membered rings. These cluster particles exhibited a high affinity to hydrogen, and they were readily hydrogenated with the retention of their structural integrity. It was demonstrated that this partially hydrogenated cluster could be responsible for the catalytic process of ethane dehydrogenation. In the first step, ethane dissociatively added to the [Ga2O2H2]2+ cluster. Then, the ethylene molecule was eliminated from the resulting intermediate to leave the [Ga2O2H4]2+ cluster. The cycle was closed by the elimination of a hydrogen molecule with the formation of the initial structure of [Ga2O2H2]2+.
Cite:
Kuzʹmin I.V.
, Zhidomirov G.M.
, Solkan V.N.
, Kazanskii V.B.
Quantum Chemical Calculation of the Catalytic Reaction of Ethane Dehydrogenation on Gallium Oxide–Hydroxide Binuclear Clusters in Oxidized GaO/ZSM5 Zeolite
Kinetics and Catalysis. 2009. V.50. N5. P.752-759. DOI: 10.1134/S0023158409050188 WOS Scopus РИНЦ
Quantum Chemical Calculation of the Catalytic Reaction of Ethane Dehydrogenation on Gallium Oxide–Hydroxide Binuclear Clusters in Oxidized GaO/ZSM5 Zeolite
Kinetics and Catalysis. 2009. V.50. N5. P.752-759. DOI: 10.1134/S0023158409050188 WOS Scopus РИНЦ
Original:
Кузьмин И.В.
, Жидомиров Г.М.
, Солкан В.Н.
, Казанский В.Б.
Квантово-химический расчет каталитической реакции дегидрирования этана на галлийоксидно-гидроксидных биядерных кластерах в окисленном цеолите GaO/ZSM-5
Кинетика и катализ. 2009. Т.50. №5. С.782-789. РИНЦ
Квантово-химический расчет каталитической реакции дегидрирования этана на галлийоксидно-гидроксидных биядерных кластерах в окисленном цеолите GaO/ZSM-5
Кинетика и катализ. 2009. Т.50. №5. С.782-789. РИНЦ
Dates:
Submitted: | Sep 3, 2008 |
Published print: | Sep 1, 2009 |
Published online: | Oct 11, 2009 |
Identifiers:
Web of science | WOS:000270681900018 |
Scopus | 2-s2.0-70350026301 |
Elibrary | 15311178 |
Chemical Abstracts | 2009:1249153 |
Chemical Abstracts (print) | 152:405168 |
OpenAlex | W2043826490 |