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首页> 外文期刊>Chemistry: A European journal >Structural,Electronic,and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study
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Structural,Electronic,and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study

机译：Sn-β沸石的结构，电子和键合性质：周期性密度泛函理论研究

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摘要

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 pseudopo-tential.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.
机译：利用周期性密度泛函理论研究了Sn-β（Sn-BEA）分子筛的结构，电子和键合性能。BEA中的9个不同的T-位均被Sn原子取代，全部9个通过使用平面波基集和超软伪势对几何结构进行了完全优化。基于结构和电子特性，已证明在BEA骨架中取代Sn原子是一种吸热过程并因此限制了BEA中Sn的掺入。已使用最低的未占据分子轨道（LUMO）能量表征每个T位的路易斯酸度。基于相对内聚能和LUMO能量，在BEA骨架中，T2位点是取代Sn原子的最有利位点。

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