Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11

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• 作者：Bassem Assfour ; Stefano Leoni ; Gotthard Seifert
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：August 12, 2010
• 年：2010
• 卷：114
• 期：31
• 页码：13381-13384
• 全文大小：220K
• 年卷期：v.114,no.31(August 12, 2010)
• ISSN：1932-7455

文摘

The primary adsorption sites in two representative zeolite imidazolate frameworks (ZIF), ZIF-8 and ZIF-11, have been identified by molecular dynamics (MD) techniques. MD simulations reveal two symmetry-independent adsorption sites in ZIF-8. The first adsorption site is located above the imidazolate ring, in proximity of the C═C bond. The second one is in the pore channel. In ZIF-11, an additional adsorption site located on top of the benzene ring is identified.