Experimental and Theoretical Study of Propene Adsorption on K-FER Zeolites: New Evidence of Bridged Complex Formation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F18%3A39912575" target="_blank" >RIV/00216275:25310/18:39912575 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/18:00489779
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcc.7b12706" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.7b12706</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.7b12706" target="_blank" >10.1021/acs.jpcc.7b12706</a>
Alternative languages
Result language
angličtina
Original language name
Experimental and Theoretical Study of Propene Adsorption on K-FER Zeolites: New Evidence of Bridged Complex Formation
Original language description
The interaction of propene with K-FER zeolites was investigated by a combination of IR spectroscopy, adsorption calorimetry, and theoretical study. Periodic density functional theory (DFT) calculations were performed using the DFT/CC scheme based on the Perdew-Burke-Ernzerhof density functional for the description of the interaction between propene and K-FER zeolites. On the basis of good agreement between experimental and theoretical results, three types of adsorption complexes were identified: (i) propene adsorbed on single K+ cation sites characterized by a nu(C=C) vibrational band at 1639 cm(-1), (ii) propene bridging two nearby K+ cations in dual-cation sites represented in the IR spectra by a nu(C=C) vibrational band at 1633 cm(-1), and (iii) propene molecules interacting with the zeolite framework mainly by dispersion interactions characterized by the nu(C=C) vibrational band at 1645 cm(-1). The DFT calculations show that propene binds to the potassium cation via a cation-pi interaction. The propene molecule adsorbed in the dual-cation site also exhibits the cation-pi binding mode, and it is stabilized by 14 kJ/mol with respect to the adsorption complex at the isolated K+ cation site. The population of such bridged complexes increases with a decreasing Si/Al ratio. The knowledge of various types of adsorption complexes and their properties and parameters influencing their population is crucial for understanding the adsorption properties of zeolites as well as their ability to separate, purify, and store various gases, especially hydrocarbons.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20501 - Materials engineering
Result continuities
Project
<a href="/en/project/GA17-07642S" target="_blank" >GA17-07642S: Unfeasible molecular frameworks: properties and applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
122
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
6128-6136
UT code for WoS article
000428356700032
EID of the result in the Scopus database
2-s2.0-85044449840