Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks
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).
Additional Information
© Royal Society of Chemistry 2009. Received 28th January 2009. First published on the web 24th March 2009. We thank Prof. Omar Yaghi for introducing us to the world of MOFs, COFs, and ZIFs with their fascinating chemistries and applications. We thank the DOE for funding (initiated with DE-FG01-04ER04-20 and completed with DE-PS36-08GO98004P).Attached Files
Published - Han2009p1701CHEMICAL_SOCIETY_REVIEWS.pdf
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Additional details
- Eprint ID
- 15599
- Resolver ID
- CaltechAUTHORS:20090904-085609349
- DE-FG01-04ER04-20
- Department of Energy
- DE-PS36-08GO98004P
- Department of Energy
- Created
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2009-09-22Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field