Abstract

In this study structural characteristics of several carbon based nanostructures on the hydrogen abundance in the material are investigated with the quantized liquid density functional theory - QLDFT. We applied this theory 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 environments, where quantum effects may become significant, even at near-room temperatures. Although these systems can be treated with path-integral GCMC techniques, such simulations are elaborate and are not trivial to implement. We show that with our simplified approach one can study large variety of systems - both model and real - at equal footing.

Keywords

Hydrogen storageHydrogenCarbon fibersNanoporousNanostructureMaterials scienceAdsorptionDensity functional theoryNanotechnologyChemical physicsChemistryComputational chemistryPhysical chemistryOrganic chemistry

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Year
2009
Type
article
Citations
11
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Gotthard Seifert, S. N. Yurchenko, Lyuben Zhechkov et al. (2009). Hydrogen storage in carbon nanostructures. UCL Discovery (University College London) .