Project group C: Processes in porous media Modeling of Sorption and Reactivity of Hydrocarbons on Ze

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Project group C Processes in porous
mediaModeling of Sorption and Reactivity of
Hydrocarbons on Zeolites Containing
Extra-Framework Metal SpeciesNotker Rösch, TU
München Georgi Vayssilov, University of Sofia

• Goal Extending the opportunities for a
  quantitative description of complex catalytic
  systems based on zeolites
• Method Hybrid QM/MM embedding approach covEPE
  
• implemented in the parallel DF code ParaGauss
• Verification and applicationsStructure and
  properties of- aluminosilicate zeolites-
  transition metal cations in zeolites- zeolite
  embedded sub-nanosized metal clusters

QM subsystem
MMsubsystem
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Activities in the current period

• Method development and evaluation - extended
  border region improved reproduction of
  target properties considerable reduction of
  BSSE

• Cationic metal species in zeolites - cationic
  Zn species in MFI zeolites ion exchange and
  dissociative adsorption of H2 - isolated Aux
  (x0-3) species in FAU zeolites preferred
  location and CO adsorption

ZnOH/Zeo

• Zeolite-supported transition metal clusters -
  M6 (MRh, Au, Ir) clusters in FAU zeolites
  reverse hydrogen spillover dissociative
  adsorption of H2

Au6/Zeo