DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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• Confirmed by later work by Corma <strong>and</strong> coworkers, using a supermolecule<br />
approach, on ethylene, benzene, toluene in a zeolite cage <strong>and</strong> naphtalene in<br />
pure silica structures “ avoiding the interference of electrostatic effects”.<br />
( F.Marquez, C.M. Zicovich-Wilson, A. Corma, E. Palomares, H. Garcia, J.Phys.Chem.B, 105, 9973 (2001)<br />
Are these results reflecting “pure confinement” effects or<br />
are (still) electrostatic, polarization, … effects at work due<br />
to the direct interaction between guest molecule <strong>and</strong><br />
confining atoms?<br />
B<br />
A<br />
Study of pure confinement effects on global<br />
<strong>and</strong> local <strong>DFT</strong> based reactivity descriptors<br />
Pag.<br />
30-9-2008 36
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