Non-localized charge compensation in zeolites : A periodic DFT study of cationic gallium-oxide clusters in mordenite
Non-localized charge compensation in zeolites : A periodic DFT study of cationic gallium-oxide clusters in mordenite
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DOI：
10.1016/j.jcat.2008.02.027
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发表时间：
2008-04
影响因子：
7.3
通讯作者：
E. Pidko;Ejm Emiel Hensen;G. Zhidomirov;V. Santen
中科院分区：
文献类型：
--
作者：
E. Pidko;Ejm Emiel Hensen;G. Zhidomirov;V. Santen
周期性密度泛函理论计算表明，高硅沸石中双核阳离子镓氧簇的稳定性主要受Ga 3+离子的有利几何环境控制，而与电荷补偿骨架阴离子中心的直接相互作用的影响较小.骨架外环状Ga_2 O_2 ~（2+）阳离子对轻烷烃脱氢反应具有活性。
Periodic DFT calculations show that stability of binuclear cationic gallium–oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga3+ions, whereas the effect of the direct interaction with the charge-compensating framework anionic sites is less important. Extraframework cyclic Ga2O2+2cations are shown to be active for light alkane dehydrogenation.