Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks: Ab Initio Computational Study
نویسندگان
چکیده
منابع مشابه
Ab initio carbon capture in open-site metal-organic frameworks.
During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO(2) molecules, but their interactions are still poorly understood. Common force fields typical...
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In order for hydrogen gas to be used as a fuel, it must be stored in sufficient quantity on board the vehicle. Efforts are being made to increase the hydrogen storage capabilities of metal-organic frameworks (MOFs) by introducing unsaturated metal sites into their linking element(s), as hydrogen adsorption centers. In order to devise successful hydrogen storage strategies there is a need for a ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2008
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp710703m