Forschungsbericht 2011



First Principles Investigations of the Propan, Butan and Some Simple Derivatives on ZSM-5 Zeolite

Institut: V-2
Projektleitung: Frerich Keil
Stellvertretende Projektleitung: Frerich Keil
Mitarbeiter/innen: Diana Tranca
Laufzeit: 01.01.2010 — 31.12.2012
Finanzierung:Freie und Hansestadt Hamburg (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.

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.

Stichworte

  • DFT
  • thermophysical properties
  • ZSM-5