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QM subsystem

Project group C: Processes in porous media Modeling of Sorption and Reactivity of Hydrocarbons on Zeolites Containing Extra-Framework Metal Species Notker Rösch, TU M ünchen ; Georgi Vayssilov , University of Sofia.

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QM subsystem

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  1. 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 • GoalExtending the opportunities for a quantitative description of complex catalytic systems based on zeolites • MethodHybrid 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

  2. 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+ (x=0-3) species in FAU zeolites: preferred location and CO adsorption ZnOH/Zeo • Zeolite-supported transition metal clusters - M6 (M=Rh, Au, Ir) clusters in FAU zeolites reverse hydrogen spillover dissociative adsorption of H2 Au6/Zeo

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