Experimental and theoretical study of propene adsorption on alkali metal exchanged FER zeolites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F19%3A39914313" target="_blank" >RIV/00216275:25310/19:39914313 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/19:00503933 RIV/00216208:11310/19:10403670

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S138718111930071X?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S138718111930071X?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.micromeso.2019.02.003" target="_blank" >10.1016/j.micromeso.2019.02.003</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical study of propene adsorption on alkali metal exchanged FER zeolites

Popis výsledku v původním jazyce

Propene adsorption on Li- and Na-FER zeolites was investigated combining IR spectroscopy and calorimetric measurements of adsorption heats with DFT calculations using a DFT/CC scheme based on the PBE density functional. Considering the good agreement between experimental and theoretical results, the following adsorption complexes of propene in the M-FER zeolites investigated in this study can be distinguished: (i) propene interacting with the zeolitic framework via dispersion interactions mainly populated in zeolites with a high Si/Al ratio and with a characteristic nu(C=C) vibrational band at 1646 cm(-1) and adsorption heat of approximately 48 kJ/mol, (ii) propene interacting with cations coordinated in 6-rings characterized by IR bands at 1637 cm(-1) (Li-FER) and 1636 cm(-1) (Na-FER), (iii) propene adsorbed on remaining cationic positions excluding cationic positions in 6-rings characterized by IR bands at 1630 cm(-1) (Li-FER) and 1633 cm(-1) (Na-FER) and (iv) propene bridging two nearby sodium cations in dual-cation sites characterized by a vibrational band at 1626 cm(-1) and with an adsorption heat of 85 kJ/mol, which is 6 kJ/mol higher than that of the strongest interaction with a single Na+ cation (79 kJ/mol). The population of bridged complexes in Na-FER was significantly lower than those in previously studied K-FER zeolites due to the preference of potassium cations for 8-rings, which is more suitable for the creation of dual-cation sites than 6-rings, wherein sodium cations are preferentially coordinated. No bridged complexes were found in the case of Li-FER because Li+ cations are closer to the framework oxygen atoms and thus relatively long distance from each other.

Název v anglickém jazyce

Experimental and theoretical study of propene adsorption on alkali metal exchanged FER zeolites

Popis výsledku anglicky

Propene adsorption on Li- and Na-FER zeolites was investigated combining IR spectroscopy and calorimetric measurements of adsorption heats with DFT calculations using a DFT/CC scheme based on the PBE density functional. Considering the good agreement between experimental and theoretical results, the following adsorption complexes of propene in the M-FER zeolites investigated in this study can be distinguished: (i) propene interacting with the zeolitic framework via dispersion interactions mainly populated in zeolites with a high Si/Al ratio and with a characteristic nu(C=C) vibrational band at 1646 cm(-1) and adsorption heat of approximately 48 kJ/mol, (ii) propene interacting with cations coordinated in 6-rings characterized by IR bands at 1637 cm(-1) (Li-FER) and 1636 cm(-1) (Na-FER), (iii) propene adsorbed on remaining cationic positions excluding cationic positions in 6-rings characterized by IR bands at 1630 cm(-1) (Li-FER) and 1633 cm(-1) (Na-FER) and (iv) propene bridging two nearby sodium cations in dual-cation sites characterized by a vibrational band at 1626 cm(-1) and with an adsorption heat of 85 kJ/mol, which is 6 kJ/mol higher than that of the strongest interaction with a single Na+ cation (79 kJ/mol). The population of bridged complexes in Na-FER was significantly lower than those in previously studied K-FER zeolites due to the preference of potassium cations for 8-rings, which is more suitable for the creation of dual-cation sites than 6-rings, wherein sodium cations are preferentially coordinated. No bridged complexes were found in the case of Li-FER because Li+ cations are closer to the framework oxygen atoms and thus relatively long distance from each other.

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

2019

Kód důvěrnosti údajů

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

Název periodika

Microporous and Mesoporous Materials

ISSN

1387-1811

e-ISSN

—

Svazek periodika

280

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

203-210

Kód UT WoS článku

000462419400024

EID výsledku v databázi Scopus

2-s2.0-85061566633