Forschungsbericht 2009



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

Institut: Chemische Reaktionstechnik
Projektleitung: Prof.Dr.Dr.h.c. Frerich Keil
Stellvertretende Projektleitung: Prof.Dr.Dr.h.c. Frerich Keil
Mitarbeiter/innen: Dr. Diana Tranca
Projektnummer: E.6-05.035
Laufzeit: 01.01.2010 - 31.12.2012
Finanzierung: FHH


 

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 derivatives (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.

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Stichwörter

  • DFT
  • ZSM-5
  • thermophysical properties