NDLI: Theoretical Study of the Molecular Hydrogen Adsorption and Dissociation on Different Zn(II) Active Sites of Zeolites

Content Provider	Springer Nature Link
Author	Barbosa, Luis A.M.M. Zhidomirov, Georgii M. van Santen, Rutger A.
Copyright Year	2001
Abstract	The adsorption and dissociation of hydrogen on Zn-exchanged zeolites has been studied theoretically by density functional theory (DFT). Diverse types of active sites have been employed for the Zn cation, such as: placed on different rings (4T and 5T), in the (ZnO)4 (in a cubic configuration cluster) and in the [Zn–O–Zn]2+ dimer complex. The Zn(II) cation is most exposed to probe molecules when situated on 4T ring of zeolites. In this position, the cation activates the infrared stretching band of the hydrogen molecule, which is not observed when Zn(II) sits on 5T rings. The assignment of the band shifts found in the experimental IR spectra of hydrogen adsorption, which were associated to the cation position in the zeolite framework, had to be revised following the results for the calculated shifts. Larger shifts are associated to the cationic position at small rings. In the case for (ZnO)4 the dissociative adsorption is more favorable. The calculated activation energy is the lowest among all sites studied. The results have also confirmed the current proposal that ZnO microparticles are responsible for the large H–H stretching shift and the H2 dissociation on Zn(II) sites in zeolites.
Starting Page	55
Ending Page	62
Page Count	8
File Format	PDF
ISSN	1011372X
Journal	Catalysis Letters
Volume Number	77
Issue Number	1-3
e-ISSN	1572879X
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2001-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Industrial Chemistry/Chemical Engineering Catalysis Pharmacy
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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