Reviewing the latest developments across the interdisciplinary area of metal–organic frameworks from an academic and industrial perspective

2009 Metal–organic frameworks issue Reviewing the latest developments across the interdisciplinary area of metal–organic frameworks from an academic and industrial perspective Please take a look at the issue 5 table of contents to access the other reviews. 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).