Site-specific Xe additions into Cu–ZSM-5 zeolite

Literature Information

Publication Date 2010-01-19
DOI 10.1039/B919032E
Impact Factor 3.676
Authors

Takashi Yumura, Hiroki Yamashita, Hiroe Torigoe, Hisayoshi Kobayashi, Yasushige Kuroda


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Abstract

Large-scale density functional theory (DFT) calculations found significant preferences of two-coordinated copper cations as Xe binding site in ZSM-5. Such site-preferences cannot be seen in usual adsorbents such as the CO or NO molecule inside Cu–ZSM-5 as well as the Xe atom inside alkali-metal exchanged ZSM-5s. A key factor in the specificity of the inner Xe atom is that interactions of the Xe atom with the extraframework copper cation are substantial relative to the extraframework alkali-metal cases, but weak relative to the CO and NO cases. Since the Xe atom can distinguish two-coordinated copper cations from others, it can be utilized to track sensitively the location of active sites of Cu–ZSM-5.

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Physical Chemistry Chemical Physics

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