Adsorpce NO ferrieritu vyměněného ionty železa za použití DFT studie

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F07%3A00081283" target="_blank" >RIV/61388955:_____/07:00081283 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Popis výsledku v původním jazyce

The properties of Fe-exchanged ferrierite were investigated by ab initio periodic DFT calculations. Stabilities of Al/Si substitutions were compared for all four irreducible tetrahedral (T) sites of the framework. For each T site, the most stable position of the extraframework Fe2+ cation is located in the six-membered ring, in agreement with experimental data. Depending on the location of the framework Al/Si substitutions, differences in the total energies of the Fe-exchanged configurations can be as high as 200 kJ/mol. Simulated adsorption of NO shows that both ON- and NO- interactions with Fe2+ are at least metastable. Adsorption through the N atom, however, is similar to 2.5 times stronger. Two types of Fe-exchanged configurations were observed. Stable configurations with the cation located in a P site and exhibiting low adsorption energies of similar to 180 kJ/mol were destabilized upon adsorption of NO.

Název v anglickém jazyce

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Popis výsledku anglicky

The properties of Fe-exchanged ferrierite were investigated by ab initio periodic DFT calculations. Stabilities of Al/Si substitutions were compared for all four irreducible tetrahedral (T) sites of the framework. For each T site, the most stable position of the extraframework Fe2+ cation is located in the six-membered ring, in agreement with experimental data. Depending on the location of the framework Al/Si substitutions, differences in the total energies of the Fe-exchanged configurations can be as high as 200 kJ/mol. Simulated adsorption of NO shows that both ON- and NO- interactions with Fe2+ are at least metastable. Adsorption through the N atom, however, is similar to 2.5 times stronger. Two types of Fe-exchanged configurations were observed. Stable configurations with the cation located in a P site and exhibiting low adsorption energies of similar to 180 kJ/mol were destabilized upon adsorption of NO.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/1ET400400413" target="_blank" >1ET400400413: Vývoj programového prostředí pro matematické simulace a predikce v katalýze a elektrokatalýze</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2007

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

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Svazek periodika

111

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

586-595

Kód UT WoS článku

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EID výsledku v databázi Scopus

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