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Structural, Electronic, and Bonding Properties of Zeolite Sn‐Beta: A Periodic Density Functional Theory Study
Author(s) -
Shetty Sharan,
Pal Sourav,
Kanhere Dilip G.,
Goursot Annick
Publication year - 2005
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200500487
Subject(s) - pseudopotential , density functional theory , basis set , electronic structure , endothermic process , atomic orbital , zeolite , homo/lumo , computational chemistry , materials science , molecular orbital , substitution (logic) , crystallography , chemistry , molecule , atomic physics , physics , adsorption , organic chemistry , catalysis , electron , quantum mechanics , computer science , programming language
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.