Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H-FER Zeolite

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F18%3A39913335" target="_blank" >RIV/00216275:25310/18:39913335 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/18:00498655
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b08935" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.8b08935</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b08935" target="_blank" >10.1021/acs.jpcc.8b08935</a>

Result language
angličtina
Original language name
Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H-FER Zeolite
Original language description
The temperature dependence of the isosteric heat of the CO adsorption on a high-silica protonic ferrierite (H-FER) zeolite was investigated using microcalorimetry and density functional theory/coupled-cluster (DFT/CC) atomistic simulations. A large change in the experimental heat of adsorption was observed at the zero-coverage limit for the CO/H-FER system (from 32.2 kJ/mol at 200 K to 25.4 kJ/mol at 300 K). This can be explained by a dramatic change in the CO dynamics in the 200-300 K temperature range. During our ab initio molecular dynamics simulation at 200 K, the CO molecule is localized; at 300 K, the molecule jumps between adjacent Bronsted sites. The only exception has been found for the T-4 '' site, where the fast desorption of the CO molecule is prevented by a curved ferrierite wall enclosing this site. The previously reported variable temperature adsorption of the CO/H-FER with Si/A1 27.5 (28.4(+/- 2) kJ/mol) is consistent with the Perdew-Burke-Ernzerhof/CC predictions for individual sites when the statistical distribution of adsorption sites and temperature effects are taken into account.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
20501 - Materials engineering

Project
<a href="/en/project/GA17-07642S" target="_blank" >GA17-07642S: Unfeasible molecular frameworks: properties and applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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