Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H-FER Zeolite
| Autor: | Miroslav Rubeš, Michal Trachta, Roman Bulánek, Ota Bludský, Petr Nachtigall, Jiří Klimeš, Eva Koudelková |
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| Rok vydání: | 2018 |
| Předmět: |
Isothermal microcalorimetry
Materials science 02 engineering and technology Atmospheric temperature range 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Ferrierite Adsorption Desorption Molecule Physical chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Zeolite |
| Zdroj: | The Journal of Physical Chemistry C. 122:26088-26095 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | 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 T4″ site, where the fast desorption of the CO molecule is prevented by a curved ferrierite wall enclosing this site. The previously reported variable temperature IR heat of adsorption of the CO/H-FER with Si/Al 27.5 (28.4(±2) kJ/mol) is consistent with the Perdew–Burke–Ernzerhof/CC predictions for individual sites... |
| Databáze: | OpenAIRE |
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