Elsevier, Chemical Physics Letters, 1-3(501), p. 59-63, 2010
DOI: 10.1016/j.cplett.2010.10.038
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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.