Hydrogen Storage in Metal-Organic Frameworks

Abstract:

Understanding of the physisorption of H2 in metal-organic frameworks (MOFs) is critical to improving its performance for hydrogen storage. By using first-principles calculations employing the van der Waals density functional (vdW-DF) method which can properly describe the vdW interaction, we investigate the binding energy of H2 in MOF-5 crystal. The accuracy of this methodology is first examined and good accuracy comparable to the correlated wavefunction methods is found. Calculations for the true crystal structure show that the small fragment models used in previous calculations cannot represent well the property of the crystal. The good accuracy and the ability to deal with the true crystal structure make the vdW-DF method a good candidate for investigating hydrogen storage in MOFs.

• Periodical: Applied Mechanics and Materials (Volumes 316-317)
• Pages: 946-949
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.316-317.946
• Online since: April 2013
• Authors: Yue Huang, San Huang Ke
• Keywords: Hydrogen Storage, Metal-Organic Framewords (MOFs), vdW-Df-Method

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