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6.05.035 First principles investigations of the propan, butan and some simple derivatives on ZSM-5 Zeolite

Projektleitung: Prof. Dr. F. Keil
Projektbearbeitung: Dr. Diana Tranca
Laufzeit: 3 Jahre
Finanzierung: FHH
Publikationen: 159

First-principles calculations within the density functional theory (DFT) framework have been performed in order to investigate different alkane (propan – C3H8, butan – C4H10) and some of their derivative (trimethylamine – C3H9N, fluoropropane – C3H7F, chlorpropane – C2H5Cl) on ZSM-5 zeolite. By means of DFT calculations we investigate different thermodynamical properties such as adsorption binding energy, adsorption enthalpies, adsorption entropies for different temperatures values (T > 0 K) as well as the influence of an electronegative atom (N, F, Cl) on the adsorption process.