Publication detail

The analysis of the BAS OH band in zeolites

Authors: Rubes Miroslav | Trachta Michal | Vaculík Jan | Bulánek Roman | Bludsky Ota

Year: 2022

Type of publication: článek v odborném periodiku

Name of source: Microporous and Mesoporous Materials

Publisher name: Elsevier Science BV

Place: Amsterdam

Page from-to: "112052-1"-"112052-8"

Titles:

Language	Name	Abstract	Keywords
cze	Analýza BAS OH vazeb v zeolitech	Zeolitické mřížky typů FER, TON, CHA a IFR s rozsáhlou diverzitou IR pásů v OH regionu byly zkoumány kombinací FTIR spektroskopie a DFT výpočtů. Aplikovaný model dobře predikoval tvary OH pásů v H-FER a H-TON zeolitech. Nicméně v případě H-CHA a H-IFR zeolitů, vzájemné BAS interakce nemohly být ignorovány z důvodu vysokého poměru Si/Al.	kyselé zeolity; ab inition výpočtyů IR spektra
eng	The analysis of the BAS OH band in zeolites	The zeolite frameworks (FER, TON, CHA, and IFR) with a large diversity of the IR band shapes in the OH stretching region were investigated by combined use of FT-IR spectroscopy and DFT calculations. The analysis of various isolated Brunsted acid sites was performed with a model based on Boltzmann weighted relative energies and OH frequencies obtained by the omega/r correlation method. This approach has recently been used to reveal the non-statistical incorporation of aluminum into the H-MOR framework. The model correctly predicts the band shapes of H-FER and H-TON zeolites in the free OH region of the FT-IR spectra. For H-CHA and H-IFR, however, the mutual BAS interactions cannot be ignored even for high Si/Al ratios, which renders the concept of isolated BAS inadequate. Thus, the periodic calculations of adsorption and catalytic properties of zeotype frameworks should always be carried out with extended models mimicking real heteroatom distribution in these materials.	acidic zeolites; Ab initio calculations; IR spectra

Search

Login for students

Login for employees

Publication detail

Departments

Other Parts

Map

Services

Popular Links