Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F10%3A10001463" target="_blank" >RIV/00216208:11310/10:10001463 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

Original language description

Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Bronsted acid sites. Relative stability of these sites wasfound to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Bronsted acid sites having different types of local configuration, to the point that some types of acid site are formed only when the aluminium contentof the zeolite is relatively high. The number of AlO4 tetrahedra sharing an oxygen with the SiO4 tetrahedron involved in the Bronsted acid site determines the Si-O(H)-Al angle, O-H stretching frequency and deprotonation energy (and hence acid strength).For Bronsted acid protons not involved in intra-zeolite H-bonding, a correlation was found between Si-O(H)-Al angle and O-H stretching frequency.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA203%2F09%2F0143" target="_blank" >GA203/09/0143: Combined theoretical and experimental investigation of gas-zeolite interaction: adsorption, separation, gas storage</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach<br>V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Publication year

2010

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

7

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

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UT code for WoS article

000274243200009

EID of the result in the Scopus database

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