MOLECULAR HYDROGEN INTERACTIONS WITHIN METAL-ORGANIC FRAMEWORKS
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Abstract
There is much interest in understanding the details of molecular hydrogen physisorption within highly porous materials that could be used for hydrogen storage applications. Unfortunately, the structures of the most promising materials are too complex for ab inito calculations and DFT models are notoriously unreliable for weak interactions. A new approach based on so-called van der Waals DFT has been proposed for explaining the behavior of molecular hydrogen within metal-organic frameworks.
Description
Author Institution: Department of Physics and Astronomy, Oberlin College; Oberlin, OH 44074; Department of Chemistry and Biochemistry, Oberlin College; Oberlin, OH 44074