Properties of multiple Lewis acid sites in alkali metal-exchanged chabazites probed by CO adsorption

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00585773" target="_blank" >RIV/61388963:_____/24:00585773 - isvavai.cz</a>

Alternative codes found

RIV/00216275:25310/24:39922220

Result on the web

<a href="https://doi.org/10.1016/j.micromeso.2024.113152" target="_blank" >https://doi.org/10.1016/j.micromeso.2024.113152</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.micromeso.2024.113152" target="_blank" >10.1016/j.micromeso.2024.113152</a>

Result language

angličtina

Original language name

Properties of multiple Lewis acid sites in alkali metal-exchanged chabazites probed by CO adsorption

Original language description

Carbon monoxide adsorption on alkali-metal exchanged chabazites (M-CHA, where M = Li, Na, K) was investigated across various Si/Al ratios. The study reveals significant insights into the adsorption behavior, including the persistence of cationic preferences with decreasing Si/Al ratios and the existence of multiple-center interactions involving alkali-metal cations and CO. Results show that for high-silica M-CHA zeolites, CO adsorption is effectively described by single and dual adsorption site models, with cation preferences varying by type. In low-silica zeolites, cation positions are primarily influenced by the aluminum distribution and Coulombic interactions. However, the propensity for single-site cation positions (Si/Al→∞) is preserved to a certain degree. The most noticeable example is the small difference between SIII’ occupancies (cations in 8-membered ring windows) in Na-CHA-2 and K-CHA-2 (0.80 vs. 0.85) that strongly influences the rate of diffusion of CO in the M-CHA-2 samples. While FT-IR spectra of high-silica zeolites can be accurately described using cation site stabilities, interaction energies, and CO stretching frequencies, predicting spectra of low-silica chabazites requires a statistical approach and/or molecular dynamics simulations at the DFT level. The findings demonstrate that the dynamical behavior of adsorbates changes dramatically between different alkali metal-exchanged chabazites, highlighting the complex nature of CO adsorption at multiple Lewis acid sites.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA20-12735S" target="_blank" >GA20-12735S: Exploring Zeolites with Nanoscale Architecture: Synergy Between Experiment and Theory</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Microporous and Mesoporous Materials

ISSN

1387-1811

e-ISSN

1873-3093

Volume of the periodical

374

Issue of the periodical within the volume

June

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

7

Pages from-to

113152

UT code for WoS article

001237195200001

EID of the result in the Scopus database

2-s2.0-85192172731