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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/6860

Title: Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves
Authors: ELANANY, M
KOYAMA, M
KUBO, M
SELVAM, P
MIYAMOTO, A
Keywords: x-ray-absorption
gradient approximation functionals
ab-initio
framework stability
inorganic solids
catalysts
conversion
methanol
hydrocarbons
zeolites
Issue Date: 2004
Publisher: ELSEVIER SCIENCE BV
Citation: MICROPOROUS AND MESOPOROUS MATERIALS, 71(1-3), 51-56
Abstract: The relative strength of Bronsted acid sites in isomorphously substituted chabazite (M-CHA; Me = Al3+, Ga3+, B3+, SC3+ and Fe3+) and aluminophosphate-34 (MAIPO-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. (C) 2004
URI: http://dx.doi.org/10.1016/j.micromeso.2004.03.018
http://dspace.library.iitb.ac.in/xmlui/handle/10054/6860
http://hdl.handle.net/10054/6860
ISSN: 1387-1811
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