A Comparative Study of Structural, Acidic and Hydrophobic properties of Sn-BEA with Ti--BEA using Periodic Density Functional Theory

TL;DR

This study uses periodic density functional theory to compare the structural, acidic, and hydrophobic properties of Sn-BEA and Ti-BEA zeolites, revealing how Sn enhances Lewis acidity and water resistance, impacting oxidation catalysis.

Contribution

It provides detailed computational insights into how Sn substitution alters the properties of BEA zeolites compared to Ti, highlighting their potential catalytic advantages.

Findings

Sn increases Lewis acidity more than Ti in BEA.

Sn substitution results in a larger first coordination shell.

Sn-BEA shows improved water resistance.

Abstract

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.