Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study

The structural, electronic, and the bonding properties of the zeolite Sn‐beta (Sn‐BEA) have been investigated by using the periodic density functional theory. Each of the nine different T‐sites in BEA were substituted by Sn atoms and all the nine geometries were completely optimized by using the plane‐wave basis set in conjunction with the ultra‐soft pseudopotential. On the basis of the structural and the electronic properties, it has been demonstrated that the substitution of Sn atoms in the BEA framework is an endothermic process and hence the incorporation of Sn in the BEA is limited. The lowest unoccupied molecular orbitals (LUMO) energies have been used to characterize the Lewis acidity of each T‐site. On the basis of the relative cohesive energy and the LUMO energy, the T2 site is shown to be the most favorable site for the substitution Sn atoms in the BEA framework. Sn makes all the difference: A theoretical investigation of cohesive energy, bonding, and electronic properties of all the nine active T‐sites in Sn‐incorporated zeolite beta (illustrated here; Sn blue, O red, and Si green) suggest that the incorporation of Sn at the T1 or T2 site would be the most favorable.