Document Detail

Theoretical Study of the Aluminum Distribution Effects on the Double Proton Transfer Mechanisms upon Adsorption of 4,4'-Bipyridine on H-ZSM-5.
MedLine Citation:
PMID:  22220497     Owner:  NLM     Status:  Publisher    
The aluminum distribution effects on the adsorption of 4,4'-bipyridine (44BPY) in the straight channel of H-ZSM-5 simulated by two ten-membered ring clusters (2-10T) have been investigated by DFT methods. The energetic and structural properties of the complexes formed upon interaction of 44BPY with the zeolite Brønsted acid sites for six different aluminum distributions were determined by B3LYP/6-31+G* calculations. Dispersion energies were estimated by performing single point calculations at the MP2 and M06-2X levels. Interaction energies were corrected for basis set superposition error (BSSE). The minimum energy pathways of the double proton transfer from H-ZSM-5 to 44BPY were characterized. Two mechanisms are proposed: a concerted mechanism in which both protons are simultaneously transferred giving the bidentate ion pair complex and a consecutive mechanism in which one proton is transferred directly leading to the monodentate ion pair complex , whereas the second proton can be transferred according to Al distribution. The formation of monodentate or bidentate complexes strongly depends on the Al distribution.
Yamina Akacem; Martine Castellà-Ventura; Emile Kassab
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-1-5
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 Jan 
Date Detail:
Created Date:  2012-1-6     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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