Berlin 2008 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 33: SYM Hydrogen in Materials: New Developments I

MM 33.3: Vortrag

Donnerstag, 28. Februar 2008, 11:05–11:25, H 1058

Hydrogen storage in nanoporous materials — •Sergei Yurchenko¹, Lyuben Zhechkov¹, Thomas Heine¹, Aliezer Martinez¹, Gotthard Seifert¹, and Serguei Patchkovskii² — ¹Institut für Physikalische Chemie und Elektrochemie, TU Dresden, D-01069 Dresden, Germany — ²Steacie Institute for Molecular Sciences, NRC Canada, 100 Sussex Drive, Ottawa, Ontario, K1A 0R6 Canada

In this study we investigate the effect of the structural characteristics of the nanoporous environment on the hydrogen abundance in the material. For this purpose we evaluate the hydrogen adsorption in well-defined hypothetical systems as well as in realistic environment, which have been studied in experiment before. We calculate storage capacity of the adsorbed hydrogen gas at different conditions, varying the gas temperature and pressure.

For our simulations we employ the quantized liquid density functional theory (QLDFT), developed recently as an extension of the density functional theory of liquids to quantized liquids at finite temperatures. We introduce a reference fluid of non-interacting featureless hydrogen molecules obeying Boltzmann statistics in connection with the rigorous Kohn-Sham formulation. Following the liquid DFT this functional is extracted from thermodynamical experimental data for uniform hydrogen fluids. Thus the method allows us to take into account directly the interaction between the hydrogen molecules, which usually is a large source of errors for systems with highly inhomogeneous guest density.