N2 and CO Molecules as Probes of Zeolite Acidity: an Infrared Spectroscopy and Density Functional Investigation Full article
Journal |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Output data | Year: 1995, Volume: 31, Number: 2-3, Pages: 273-285 Pages count : 13 DOI: 10.1007/BF00808840 | ||||||
Tags | adsorption-induced change of vibrational frequencies and intensities, Brønsted acidity of zeolites, density functional cluster models, FTIR spectroscopy, gradient corrected exchange-correlation functionals, H-bonding, N2 and CO probes | ||||||
Authors |
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Affiliations |
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Funding (4)
1 | Volkswagen Foundation | I/68 691 |
2 | Bayerischer Forschungsverbund Katalyse | |
3 | German Research Foundation | |
4 | Verband der Chemischen Industrie |
Abstract:
The interaction of N2 with Brønsted acid centers of H-ZSM-5 zeolite has been investigated employing Fourier transform infrared spectroscopy and cluster model calculations based on a gradient corrected density functional method. A comparison is made with CO, which is widely used as a probe for surface acidity. It is shown that the computational approach is capable of almost quantitatively reproducing a number of sensitive parameters of the H-bonded dinitrogen and carbonyl complexes, like adsorption energy, adsorption-induced changes of the vibrational frequencies and of their intensities. According to a constraint space orbital variation analysis, the carbonyl and dinitrogen complexes mainly differ by the somewhat stronger σ donation ability of CO as compared to N2. It is concluded that dinitrogen may serve as a convenient probe for the acidity of zeolites.
Cite:
Neyman K.M.
, Strodel P.
, Ruzankin S.P.
, Schlensog N.
, Knözinger H.
, Rösch N.
N2 and CO Molecules as Probes of Zeolite Acidity: an Infrared Spectroscopy and Density Functional Investigation
Catalysis Letters. 1995. V.31. N2-3. P.273-285. DOI: 10.1007/BF00808840 WOS Scopus РИНЦ
N2 and CO Molecules as Probes of Zeolite Acidity: an Infrared Spectroscopy and Density Functional Investigation
Catalysis Letters. 1995. V.31. N2-3. P.273-285. DOI: 10.1007/BF00808840 WOS Scopus РИНЦ
Dates:
Submitted: | Aug 19, 1994 |
Accepted: | Dec 15, 1994 |
Published print: | Jun 1, 1995 |
Identifiers:
Web of science | WOS:A1995QN39800014 |
Scopus | 2-s2.0-0000631919 |
Elibrary | 30811802 |
Chemical Abstracts | 1995:443325 |
Chemical Abstracts (print) | 122:197950 |
OpenAlex | W2133097288 |