Physics – Condensed Matter – Materials Science
Scientific paper
2006-01-19
Physics
Condensed Matter
Materials Science
1 figure
Scientific paper
Periodic density functional theory has been employed to characterize the differences in the structural, Lewis acidic and hydrophobic properties of Sn--BEA and Ti--BEA. We show that the incorporation of Sn increases the Lewis acidity of BEA compared to the incorporation of Ti. Hence, the present work gives an insight into the role of Sn in increasing the efficiency of the oxidation reactions. The results also justify that the percentage of Sn substituted in BEA is less than Ti. The structural analysis shows that the first coordination shell of Sn is larger than that of Ti. However, the second coordination of both sites remains the same. Moreover, the water resistant properties of these substituted zeolites are quantified.
Goursot Anick
Kanhere Dilip. G.
Pal Sourav
Shetty Sharan
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