Analysis of the BAS OH band reveals a non-statistical incorporation of Al into the MOR framework

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F21%3A39918012" target="_blank" >RIV/00216275:25310/21:39918012 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/21:00541257

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S1387181121001207?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1387181121001207?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.micromeso.2021.110994" target="_blank" >10.1016/j.micromeso.2021.110994</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Analysis of the BAS OH band reveals a non-statistical incorporation of Al into the MOR framework

Popis výsledku v původním jazyce

H-MOR zeolites with different Si/Al ratios were investigated by the combined use of FT-IR spectroscopy, calorimetry, and periodic DFT calculations. Our analysis of 14 different Br?nsted acid sites (BAS) was carried out with the ?/r correlation method parameterized to reproduce the OH band shape for the high silica H-MOR(32) sample. The estimated populations clearly show that the Al distribution exhibits non-statistical behavior. The preferential incorporation of Al into the T3 and T4 framework positions is in excellent agreement with the X-ray study of Alberti et al. on natural mordenites. This suggests that the Al distribution is very similar in both high silica and aluminum rich MOR materials. The analysis of H-MOR with lower Si/Al ratios is complicated by the interaction of the adjacent BAS. This effect leads to significant changes in relative energies that determine populations of the individual sites. Our interpretation of the experimental data is further supported by a very good agreement between calculated CO adsorption enthalpies and calorimetric measurements. An anomalously large dispersion stabilization is found for adsorption complexes located in the side pocket of the MOR framework.

Název v anglickém jazyce

Analysis of the BAS OH band reveals a non-statistical incorporation of Al into the MOR framework

Popis výsledku anglicky

H-MOR zeolites with different Si/Al ratios were investigated by the combined use of FT-IR spectroscopy, calorimetry, and periodic DFT calculations. Our analysis of 14 different Br?nsted acid sites (BAS) was carried out with the ?/r correlation method parameterized to reproduce the OH band shape for the high silica H-MOR(32) sample. The estimated populations clearly show that the Al distribution exhibits non-statistical behavior. The preferential incorporation of Al into the T3 and T4 framework positions is in excellent agreement with the X-ray study of Alberti et al. on natural mordenites. This suggests that the Al distribution is very similar in both high silica and aluminum rich MOR materials. The analysis of H-MOR with lower Si/Al ratios is complicated by the interaction of the adjacent BAS. This effect leads to significant changes in relative energies that determine populations of the individual sites. Our interpretation of the experimental data is further supported by a very good agreement between calculated CO adsorption enthalpies and calorimetric measurements. An anomalously large dispersion stabilization is found for adsorption complexes located in the side pocket of the MOR framework.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/GA19-19542S" target="_blank" >GA19-19542S: Prediktivní model založený na struktuře katalyzátoru pro reakce katalyzované Bronstedovskými kyselými centry</a><br>

Návaznosti

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

Rok uplatnění

2021

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

317

Číslo periodika v rámci svazku

April

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

"110994-1"-"110994-8"

Kód UT WoS článku

000634777100006

EID výsledku v databázi Scopus

2-s2.0-85101737890