CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical ab initio Study Full article
Journal |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Output data | Year: 1996, Volume: 42, Number: 3-4, Pages: 173-176 Pages count : 4 DOI: 10.1007/BF00810684 | ||||||
Tags | ab initio quantum-chemical study, CO, Cu/zeolite, NO | ||||||
Authors |
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Affiliations |
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Funding (2)
1 | New Energy and Industrial Technology Development Organization | |
2 | Japan Society for the Promotion of Science |
Abstract:
Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cuδ+ with δ = 0, 1. Forδ = 0 the oxidation state of the Cu atom corresponds to 1+ in Cu+/zeolite, while for° = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.
Cite:
Zhanpeisov N.U.
, Nakatsuji H.
, Hada M.
, Nakai H.
, Anpo M.
CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical ab initio Study
Catalysis Letters. 1996. V.42. N3-4. P.173-176. DOI: 10.1007/BF00810684 WOS Scopus РИНЦ
CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical ab initio Study
Catalysis Letters. 1996. V.42. N3-4. P.173-176. DOI: 10.1007/BF00810684 WOS Scopus РИНЦ
Dates:
Submitted: | Mar 25, 1996 |
Published print: | Sep 1, 1996 |
Accepted: | Sep 5, 1996 |
Identifiers:
Web of science | WOS:A1996WB53000009 |
Scopus | 2-s2.0-0001287511 |
Elibrary | 13234943 |
Chemical Abstracts | 1997:5479 |
Chemical Abstracts (print) | 126:148954 |
OpenAlex | W2020916166 |