title: Site-specific Xe additions into Cu-ZSM-5 zeolite.
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.
authors.affiliation: Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan. yumura@chem.kit.ac.jp
authors.forename: Takashi
authors.initials: T
authors.lastname: Yumura
authors.forename: Hiroki
authors.initials: H
authors.lastname: Yamashita
authors.forename: Hiroe
authors.initials: H
authors.lastname: Torigoe
authors.forename: Hisayoshi
authors.initials: H
authors.lastname: Kobayashi
authors.forename: Yasushige
authors.initials: Y
authors.lastname: Kuroda
mesh_terms: D000327:Adsorption; D001665:Binding Sites; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D008956:Models, Chemical; D014978:Xenon / Q000737:chemistry*; D017641:Zeolites / Q000737:chemistry*
chemical_list: D017641:Zeolites; D014978:Xenon; D003300:Copper