Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites

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Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites

The interaction of molecular hydrogen with the polarizing centers of lithiumexchanged chabazites with low Si/Al ratio (CHA-5/1 and CHA-3/1) was theoretically studied within a periodic approach at the B3LYP level of theory. The cation site preferences in both zeolites were determined and the H2 inter...

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Bibliographic Details
Main Authors:	Civalleri, B., Torres, F., Demichelis, Raffaella, Terentyev, A., Ugliengo, P.
Other Authors:	Unknown
Format:	Conference Paper
Published:	IOP 2008
Online Access:	http://hdl.handle.net/20.500.11937/44292

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