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Issue 5, 2009
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Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

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Abstract

This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal–organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studies. Then strategies for the improvement of hydrogen storage in the porous materials are discussed in detail. The strategies include appropriate pore size, impregnation, catenation, open metal sites in metal oxide parts and within organic linker parts, doping of alkali elements onto organic linkers, substitution of metal oxide with lighter metals, functionalized organic linkers, and hydrogen spillover (186 references).

Graphical abstract: Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

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Publication details

The article was received on 28 Jan 2009 and first published on 24 Mar 2009


Article type: Critical Review
DOI: 10.1039/B802430H
Citation: Chem. Soc. Rev., 2009,38, 1460-1476
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    Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

    S. S. Han, J. L. Mendoza-Cortés and W. A. Goddard III, Chem. Soc. Rev., 2009, 38, 1460
    DOI: 10.1039/B802430H

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