Interaction of NO Molecules with a Copper-Containing Zeolite. A Theoretical ab initio Study Full article
Conference |
6th Conference on Current Trends in Computational Chemistry 07-09 Nov 1997 , Vicksburg, Mississippi |
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Journal |
Journal of Molecular Structure: THEOCHEM
ISSN: 0166-1280 |
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Output data | Year: 1998, Volume: 454, Number: 2-3, Pages: 201-207 Pages count : 7 DOI: 10.1016/S0166-1280(98)00290-5 | ||||
Tags | Cluster calculations, Decomposition, No adsorption, Zeolites | ||||
Authors |
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Affiliations |
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Funding (2)
1 | New Energy and Industrial Technology Development Organization | |
2 | Research Institute of Innovative Technology for the Earth |
Abstract:
Ab initio cluster quantum chemical calculations at the HF level were performed for one, two and three NO molecular interactions with a Cu-containing zeolite. The three different cluster models which represent substructures of Cu-containing zeolites take into account both the different oxidation and coordination states of the Cu active site. It was shown that Al substituted at Si causes essential perturbations to the zeolite framework structure even with an extra-framework Cu cation. The increase in the coordination state of the Cu atom leads to further stabilization of the whole cluster due to its interaction with a next-neighbor basic O atom. The adsorption energy for one NO molecule on the mono- and di-coordinated Cu+ active site of the Cu+/zeolite are 7.6 and 6.4 kcal/mol, respectively and is accompanied by a slight charge transfer from the NO molecule to the surface. However, its adsorption on a preadsorbed water-containing Cu+/zeolite or adsorption of two NO molecules on the Cu+ active site was found to be unfavorable by energetics due to some lateral interactions between them. There is no way of initiating the direct decomposition reaction from two adsorbed NO molecules to produce N2 and O2 since it is symmetrically forbidden and is accompanied by high energy consumption. We have suggested that an adsorption complex of three NO molecules on the Cu+ active site of the Cu+/zeolite can be considered as a possible candidate for NO decomposition into N2 and O2.
Cite:
Zhanpeisov N.U.
, Matsuoka M.
, Mishima H.
, Yamashita H.
, Anpo M.
Interaction of NO Molecules with a Copper-Containing Zeolite. A Theoretical ab initio Study
Journal of Molecular Structure: THEOCHEM. 1998. V.454. N2-3. P.201-207. DOI: 10.1016/S0166-1280(98)00290-5 WOS Scopus РИНЦ
Interaction of NO Molecules with a Copper-Containing Zeolite. A Theoretical ab initio Study
Journal of Molecular Structure: THEOCHEM. 1998. V.454. N2-3. P.201-207. DOI: 10.1016/S0166-1280(98)00290-5 WOS Scopus РИНЦ
Dates:
Published print: | Nov 28, 1998 |
Published online: | Dec 28, 1998 |
Identifiers:
Web of science | WOS:000077442500011 |
Scopus | 2-s2.0-0000760584 |
Elibrary | 13293542 |
Chemical Abstracts | 1998:751812 |
Chemical Abstracts (print) | 130:99670 |
OpenAlex | W167812380 |