Molecular and Dissociative Adsorption of H2O on Zzeolite Zn/ZSM-5 Studied by Diffuse-Reflectance IR Spectroscopy and Quantum Chemical Calculations Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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Output data | Year: 2013, Volume: 54, Number: 6, Pages: 744-748 Pages count : 5 DOI: 10.1134/S002315841306013X | ||||
Tags | Zeolite; Membered Ring; Santen; Dissociative Adsorption; Adsorption Complex | ||||
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Abstract:
Interest in water adsorption on cation-substituted zeolites is due to the possibility of the M n+ (H2O) + [Si-O-Al]−1 → MOH(n − 1)+ + Si-O(H)-Al (M = metal, n = 1–3) reaction taking place. As a result of this reaction, the cation-substituted zeolite can exhibit Brønsted acid activity. The molecular adsorption of water on Zn/ZSM-5 zeolite at room temperature and the subsequent heterolytic dissociation of adsorbed water under heating have been investigated by diffuse-reflectance IR spectroscopy. For theoretical simulation of these processes, three different fragments of the ZSM-5 lattice corresponding to possible variants of the structure of the ionic site of the substituting cation have been examined. Calculations on the molecular and dissociative adsorption of water molecules on substituting Zn2+ cations have been performed by the DFT method. Two pathways of the dissociation of adsorbed H2O molecules-endothermic and exothermic ones-have been discovered, and it has been demonstrated that the spatial separation of two lattice Al ions at the Zn2+ cation site significantly affects the adsorption energy.
Cite:
Subbotin A.N.
, Zhidomirov G.M.
, Subbotina I.R.
, Kazansky V.B.
Molecular and Dissociative Adsorption of H2O on Zzeolite Zn/ZSM-5 Studied by Diffuse-Reflectance IR Spectroscopy and Quantum Chemical Calculations
Kinetics and Catalysis. 2013. V.54. N6. P.744-748. DOI: 10.1134/S002315841306013X WOS Scopus РИНЦ
Molecular and Dissociative Adsorption of H2O on Zzeolite Zn/ZSM-5 Studied by Diffuse-Reflectance IR Spectroscopy and Quantum Chemical Calculations
Kinetics and Catalysis. 2013. V.54. N6. P.744-748. DOI: 10.1134/S002315841306013X WOS Scopus РИНЦ
Original:
Субботин А.Н.
, Жидомиров Г.М.
, Субботина И.Р.
, Казанский В.Б.
Молекулярная и диссоциативная адсорбция Н2О на цеолите ZnZSM-5 по данным ИК спектроскопии диффузного отражения и квантово-химических расчетов
Кинетика и катализ. 2013. Т.54. №6. С.786-791. DOI: 10.7868/S0453881113060130 РИНЦ
Молекулярная и диссоциативная адсорбция Н2О на цеолите ZnZSM-5 по данным ИК спектроскопии диффузного отражения и квантово-химических расчетов
Кинетика и катализ. 2013. Т.54. №6. С.786-791. DOI: 10.7868/S0453881113060130 РИНЦ
Dates:
Submitted: | Jan 11, 2013 |
Published print: | Nov 1, 2013 |
Published online: | Nov 15, 2013 |
Identifiers:
Web of science | WOS:000327091100015 |
Scopus | 2-s2.0-84892142336 |
Elibrary | 21906740 |
Chemical Abstracts | 2013:1786006 |
Chemical Abstracts (print) | 161:282542 |
OpenAlex | W2149762472 |