Direct Information on Structure and Energetic Features of Cu Xe Species Formed in MFI-Type Zeolite at Room Temperature
Direct Information on Structure and Energetic Features of Cu Xe Species Formed in MFI-Type Zeolite at Room Temperature
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室温下 MFI 型沸石中形成的 Cu Xe 物质的结构和能量特征的直接信息
DOI：
10.1021/jz100838c
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
Y.:
中科院分区：
文献类型：
--
作者：
Torigoe;H.; Mori;T.; Fujie;K.; Ohkubo;T.;Itadani;A.; Gotoh;K.; Ishida;H.; Yamashita;H.;Yumura;T.; Kobayashi;H.; Kuroda;Y.:
与金属离子相互作用的在室温下稳定的金属离子的相互作用物种是未知的，并且是基础化学感兴趣的主题。我们在实验中发现了一种新的稳定的铜物种XeCu+，它是在室温下在铜离子交换的MFI型沸石中形成的。MFI中的Cu+和Cu+之间存在显著的相互作用，具有共价性质，首次从实验原位同步加速器X射线吸收精细结构和吸附热测量中得到证明：Cu+− Cu+键长为2.45 π，键能为ca。60 kJ mol−1。利用密度泛函理论讨论了MFI沸石中Cu+和Cu+之间的键合性质;观察到的显着稳定性来自d（MFI中的Cu+）−p（Cu+）轨道相互作用。这些新的发现可能为发展有机化合物的基础化学铺平新的道路。
The interacted species of Xe with metal ions that are stable at room temperature are not known and are a subject of interest for fundamental chemistry. We have experimentally found a new and stable Xe species, XeCu+, which was formed at room temperature in a copper ion-exchanged MFI-type zeolite. The presence of a prominent interaction between Cu+in MFI and Xe, which has a covalent nature, was for the first time evidenced from experimental in situ synchrotron X-ray absorption fine structure and heat of adsorption measurements: the Cu+−Xe bond length of 2.45 Å and the bonding energy of ca. 60 kJ mol−1. The bonding nature between Xe and Cu+in the MFI zeolite was discussed utilizing density functional theory; the observed significant stabilization comes from the d(Cu+in MFI)−p(Xe) orbital interaction. These new findings may pave a new way to developing fundamental chemistry of Xe compounds.