Gotthard Seifert, Aliezer Martinez Mesa, Sergei Yurchenko, Bassem Assfour1, Thomas Heine3, Sergei Patchkovsk
The International Conference on Computational & Experimental Engineering and Sciences, Vol.18, No.1, pp. 21-22, 2011, DOI:10.3970/icces.2011.018.021
Abstract In this study structural characteristics of several carbon based nanostructures and organic frameworks as metal organic frameworks (MOF) and covalent organic frameworks (COF) on the hydrogen abundance in the material are investigated with the quantized liquid density functional theory (QLDFT), Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC).
We applied these theories to evaluate the hydrogen storage capacities of nanoporous materials: Compact storage of hydrogen is the key challenge facing adoption of hydrogen as fuel for mobile applications. A promising approach to increase the storage densities is the adsorption of molecular hydrogen in porous More >