Catalysis Database

Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves

M, Elanany and Michihisa, Koyama and Momoji, Kubo and P, Selvam and Akira, Miyamoto (2004) Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves. Microporous and Mesoporous Materials , 71 (1-3). pp. 51-56.

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Abstract

The relative strength of Brønsted acid sites in isomorphously substituted chabazite (M–CHA; Me=Al3+, Ga3+, B3+, Sc3+ and Fe3+) and aluminophosphate-34 (MAlPO-34; Me=Ti4+, Si4+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) have been investigated using periodic density functional theory. Adsorption energy of NH3 and deprotonation energy are considered for measuring the acidity. It has been found that Al3+–CHA and Mn2+–AlPO-34 possess the strongest acidic character. Moreover, a correlation between deprotonation energy and adsorption energy of NH3 has been observed.

Item Type:Article
Subjects:Science > Chemistry
ID Code:730
Deposited By:Mr Magesh ganesan
Deposited On:10 May 2007 23:02
Last Modified:10 May 2007 23:02

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