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

被引：72

作者：

Assfour, Bassem

Leoni, Stefano

Seifert, Gotthard

机构：

[1] Physikalische Chemie, D-01062 Dresden

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 31期

关键词：

METAL-ORGANIC FRAMEWORKS; DENSITY-FUNCTIONAL THEORY; FORCE-FIELD; STORAGE;

D O I：

10.1021/jp101958p

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The primary adsorption sites in two representative zeolite imidazolate frameworks (ZIP), 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

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页码：13381 / 13384

页数：4

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