On the nature of the interaction between H2 and metal-organic frameworks

被引：36
|
作者：
Kuc, Agnieszka [1 ]
Heine, Thomas [1 ]
Seifert, Gotthard [1 ]
Duarte, Helio A. [2 ]
机构：
[1] Tech Univ Dresden, D-01062 Dresden, Germany
[2] Univ Fed Minas Gerais, Dept Quim, ICEx, Grp Pesquisa Quim Inorgan Teor, BR-31270901 Belo Horizonte, MG, Brazil
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2008年 / 120卷 / 4-6期
关键词：
London dispersion; electrostatic interaction; IRMOF-1; MP2; DFT; hydrogen storage;
D O I：
10.1007/s00214-008-0439-2
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 mechanism of adsorption of molecular hydrogen (H-2) on IRMOF-1 is studied at the MP2 level. The role of the two principal MOF components, the inorganic connector and the organic linker, for H-2 adsorption is evaluated. Correlation methods and large basis sets are necessary to describe correctly the weak interactions (London dispersion) and to account for the polarisability of H-2. We proof that the electrostatic interactions have a negligible contribution to the interaction energy and the adsorption mechanism is governed by London dispersion (3-5 kJ mol(-1)).
引用
收藏
页码：543 / 550
页数：8
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