Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites.

Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites. Research Abstract Details 

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Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites. Abstract Text:

Katsuki Suzuki,German Sastre,Naonobu Katada,Miki Niwa,Katsuki Suzuki,German Sastre,Naonobu Katada,Miki Niwa,

Brønsted acidity of H-chabazite (CHA) zeolites (Si : Al(2) = 4.2) was investigated by means of ammonia infrared-mass spectrometry/temperature-programmed desorption (IRMS-TPD) methods and density functional calculations. Four IR bands were observed at 3644, 3616, 3575 and 3538 cm(-1), and they were ascribable to the acidic OH groups on four nonequivalent oxygen sites in the CHA structure. The absorption band at 3538 cm(-1) was attributed to the O(4)H in the 6-membered ring (MR), and ammonia adsorption energy (DeltaU) of this OH group was the lowest among the 4 kinds of OH groups. The other 3 bands were assigned to the acidic OH groups in 8MR. It was observed that the DeltaU in 8 and 6MR were 131 (+/-3) and 101 kJ mol(-1), respectively. On the other hand, the density functional theory (DFT) calculations within periodic boundary conditions yielded the adsorption energies on these OH groups in 8 and 6MR to be ca. 130 and 110 kJ mol(-1), respectively, in good agreement with the experimentally-observed values.

Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites. Publishing Authors By Initials

K Suzuki,G Sastre,N Katada,M Niwa,K Suzuki,G Sastre,N Katada,M Niwa,

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Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Physical chemistry chemical physics : PCCP

VOLUME: 9

Page Numbers: 5980-7

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ISSN: 1463-9076

DAY: 10

MONTH: 10

YEAR: 2007

Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites.

AFFILIATION: Department of Materials Science, Faculty of Engineering, Tottori University, 4-101 Koyama-cho Minami, Tottori, 680-8552, Japan. mikiniwa@chem.tottori-u.ac.jp.

Country: England

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MEDLINETA: Phys Chem Chem Phys

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