Comparative Quantum Chemical Study of Stabilization Energies of Zn2+ Ions in Different Zeolite Structures Full article
| Journal |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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| Output data | Year: 2001, Volume: 105, Number: 21, Pages: 4928-4935 Pages count : 8 DOI: 10.1021/jp004037h | ||||
| Tags | ZINC; DENSITY; CATALYSTS; PROPANE; SITES; ACTIVATION; REACTIVITY; ADSORPTION; EXCHANGE; CATIONS | ||||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Netherlands Organisation for Scientific Research | 047-005-011 |
Abstract:
Cluster model quantum chemical calculations have been performed to compare stabilization energies (Est) of Zn2+ ions in four-, five-, and six-membered zeolitic rings. Est was evaluated as energy of the reaction Zn2+/Z + H2 ⇒ 2H+/Z + Zn0. It was found that Est substantially decreases in the series six-, five-, and four-membered ring, and this trend is essential to the understanding of the comparative adsorption ability and reactivity of Zn2+ in cationic sites of different zeolites. This conclusion was proved in calculations of the heterolytic dissociation of ethane. The molecular structure of active sites in ZnHY and ZnHZSM-5 zeolites and the question of the stability of small intrazeolite zinc oxide species are discussed.
Cite:
Shubin A.A.
, Zhidomirov G.M.
, Yakovlev A.L.
, van Santen R.A.
Comparative Quantum Chemical Study of Stabilization Energies of Zn2+ Ions in Different Zeolite Structures
The Journal of Physical Chemistry B. 2001. V.105. N21. P.4928-4935. DOI: 10.1021/jp004037h WOS Scopus РИНЦ ANCAN OpenAlex
Comparative Quantum Chemical Study of Stabilization Energies of Zn2+ Ions in Different Zeolite Structures
The Journal of Physical Chemistry B. 2001. V.105. N21. P.4928-4935. DOI: 10.1021/jp004037h WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Oct 31, 2000 |
| Published print: | May 1, 2001 |
Identifiers:
| Web of science: | WOS:000169036800021 |
| Scopus: | 2-s2.0-0035978382 |
| Elibrary: | 41813355 |
| Chemical Abstracts: | 2001:312823 |
| Chemical Abstracts (print): | 134:342258 |
| OpenAlex: | W2117387683 |