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

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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
Appears in Collections:	Article

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