The analysis of the BAS OH band in zeolites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00558951" target="_blank" >RIV/61388963:_____/22:00558951 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216275:25310/22:39919519

Výsledek na webu

<a href="https://doi.org/10.1016/j.micromeso.2022.112052" target="_blank" >https://doi.org/10.1016/j.micromeso.2022.112052</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.micromeso.2022.112052" target="_blank" >10.1016/j.micromeso.2022.112052</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The analysis of the BAS OH band in zeolites

Popis výsledku v původním jazyce

The zeolite frameworks (FER, TON, CHA, and IFR) with a large diversity of the IR band shapes in the OH stretching region were investigated by combined use of FT-IR spectroscopy and DFT calculations. The analysis of various isolated Brønsted acid sites was performed with a model based on Boltzmann weighted relative energies and OH frequencies obtained by the ω/r correlation method. This approach has recently been used to reveal the non-statistical incorporation of aluminum into the H-MOR framework. The model correctly predicts the band shapes of H-FER and H-TON zeolites in the free OH region of the FT-IR spectra. For H-CHA and H-IFR, however, the mutual BAS interactions cannot be ignored even for high Si/Al ratios, which renders the concept of isolated BAS inadequate. Thus, the periodic calculations of adsorption and catalytic properties of zeotype frameworks should always be carried out with extended models mimicking real heteroatom distribution in these materials.

Název v anglickém jazyce

The analysis of the BAS OH band in zeolites

Popis výsledku anglicky

The zeolite frameworks (FER, TON, CHA, and IFR) with a large diversity of the IR band shapes in the OH stretching region were investigated by combined use of FT-IR spectroscopy and DFT calculations. The analysis of various isolated Brønsted acid sites was performed with a model based on Boltzmann weighted relative energies and OH frequencies obtained by the ω/r correlation method. This approach has recently been used to reveal the non-statistical incorporation of aluminum into the H-MOR framework. The model correctly predicts the band shapes of H-FER and H-TON zeolites in the free OH region of the FT-IR spectra. For H-CHA and H-IFR, however, the mutual BAS interactions cannot be ignored even for high Si/Al ratios, which renders the concept of isolated BAS inadequate. Thus, the periodic calculations of adsorption and catalytic properties of zeotype frameworks should always be carried out with extended models mimicking real heteroatom distribution in these materials.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

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

1873-3093

Svazek periodika

341

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

112052

Kód UT WoS článku

000833515900005

EID výsledku v databázi Scopus

2-s2.0-85132335841