Experimental and Theoretical Study of Propene Adsorption on K-FER Zeolites: New Evidence of Bridged Complex Formation

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/18:00489779

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and Theoretical Study of Propene Adsorption on K-FER Zeolites: New Evidence of Bridged Complex Formation

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Experimental and Theoretical Study of Propene Adsorption on K-FER Zeolites: New Evidence of Bridged Complex Formation

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/GA17-07642S" target="_blank" >GA17-07642S: Obtížně připravitelná molekulová síta: vlastnosti a aplikace</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

122

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

6128-6136

Kód UT WoS článku

000428356700032

EID výsledku v databázi Scopus

2-s2.0-85044449840