01640nas a2200193   4500008004100000022001400041245013400055210006900189260007100258300001400329490000800343520086800351100001901219700002501238700002301263700002001286700001601306856012401322       2008                        eng d  a1520-610600aComparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory0 aComparative study of structural acidic and hydrophilic propertie  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAR  a2573-25790 v1123 a<p>Periodic density functional theory has been employed to characterize the differences in the structural, Lewis acidic and hydrophilic properties of Sn-BEA and Ti-BEA. We show that the incorporation of Sri increases the Lewis acidity of BEA compared to the incorporation of Ti. Hence, the present work gives insight into the role of Sn in increasing the efficiency of the oxidation reactions. The results also justify that the percentage of Sri substituted in BEA is less than Ti. The structural analysis shows that the first coordination shell of Sri is larger than that of Ti. However, the second coordination of both sites remains the same. The water adsorption properties of these substituted zeolites are quantified. Moreover, we explain the higher Lewis acidity of Sn than the Ti site on the basis of the Fukui functions and charge population analysis.</p>1 aShetty, Sharan1 aKulkarni, Bhakti, S.1 aKanhere, Dilip, G.1 aGoursot, Annick1 aPal, Sourav  uhttps://library.ncl.res.in/content/comparative-study-structural-acidic-and-hydrophilic-properties-sn-bea-ti-bea-using-0