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MM: Fachverband Metall- und Materialphysik

MM 41: Poster SYM Hydrogen in Materials: New Developments

MM 41.3: Poster

Donnerstag, 28. Februar 2008, 18:00–20:00, Poster B

H₂ Adsorption in Metal-Organic Frameworks — •Agnieszka Kuc¹, Thomas Heine¹, Gotthard Seifert¹, and Helio Duarte² — ¹Physikalische Chemie TU, Dresden, Germany — ²UFMG, Belo Horizonte, Brazil

We report the results of calculations on molecular hydrogen binding in so called IRMOF-1 (Isoreticular Metal-Organic Framework). MOFs are a new class of porous and stable materials that can act as hydrogen storage media. Density Functional Theory (DFT) was employed for the calculations of geometry of a connector and a linker (building blocks). Complete periodic systems and electronic structure of MOFs were calculated within Density Functional based Tight-Binding (DFTB) method. Second order Møller-Plesset (MP2) perturbation theory was used to calculate the interaction energies between H₂ and model building blocks.

Two different model structures were chosen to mimic the environment of extended IRMOF-1 crystal. Systematic study of the influence of the basis set size on the results was performed. The results were corrected by employing the basis set superposition error (BSSE) to describe more precisely weak interactions. The mixed basis sets were used, depending on the interaction regions. The dipole moments and the electrostatic potential were estimated, as well.