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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10384679" target="_blank" >RIV/00216208:11310/18:10384679 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/18:10384679

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpcc.8b08935" target="_blank" >https://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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 &apos;&apos; 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 &apos;&apos; 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

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

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

122

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

26088-26095

Kód UT WoS článku

000451101400040

EID výsledku v databázi Scopus

2-s2.0-85056542803