Why Li doping in MOFs enhances H2 storage capacity?: A multi-scale theoretical study

被引：146

作者：

Mavrandonakis, A. ^{[1
]}

Tylianakis, E. ^{[2
]}

Stubos, A. K. ^{[3
]}

Froudakis, G. E. ^{[1
]}

机构：

[1] Univ Crete, Dept Chem, Iraklion 71003, Greece

[2] Univ Crete, Dept Mat Sci & Technol, Iraklion 71409, Greece

[3] NCSR Demokritos, Aghia Paraskevi 15310, Greece

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 18期

关键词：

D O I：

10.1021/jp7102098

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：

By means of Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) computational techniques, the effect of Li doping on the hydrogen storage capability of Metal Organic Frameworks (MOFs) is explored. The Li atom is preferably located over the organic linker. It is found that the Li atoms significantly increase the interaction energy between the hydrogen molecules and the Li-doped organic linker of the MOF, compared to the undoped case. As a result, the GCMC simulations show that the presence of the Li atoms significantly enhances the hydrogen storage capacity, especially under intermediate pressure conditions.

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收藏

页码：7290 / 7294

页数：5

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