Theoretical study of the Ziegler-Natta catalysis: surface crystallography and unexpected effects of DFT theories

Prof. Mauro Causà

Dip. di Chimica "P. Corradini", Università di Napoli "Federico II"


Jeudi 22 janvier 2009, 11h00
Salle RAPHAEL 1 - site d'Ivry-sur-Seine
New results about the theoretical study of Ziegler-Natta catalysis will be presented.

I will focus on several critical points of the study of heterogeneous catalysis:

  • old and extremely approximated models for crystal growth and surface thermodynamics
  • lack of experimental information
  • computational thermodynamics of absorption is close to "terra incognita"
  • surface theoretical kinetics is too much an open field
  • standard DFT theories do not work
    • This set of problems makes very difficult to reach in general a sufficient accuracy while studying heterogeneous catalysis reactions.