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Elsevier, Chemical Physics Letters, 1-3(501), p. 59-63, 2010

DOI: 10.1016/j.cplett.2010.10.038

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Group V metal substitution in silicate model zeolites: In search for the active site

Journal article published in 2010 by Frederik Tielens ORCID, Stanislaw Dzwigaj
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Times Cited: 0 Article English Cited References Count: 52 686hz ; Group V substituted zeolites were characterized using periodic DFT. It is found that the group V sites in zeolite materials become more hydrophobic and less reducible descending the column of the Period Table. The stable site with T=O group for T = V, transforms into a site with T-OH group for T = Ta. For niobium both sites (Nb-OH and Nb=O) are in competition with each other. The presence of Lewis acid base pairs is predicted in Nb and Ta dehydrated zeolites. (C) 2010 Elsevier B. V. All rights reserved.