Quantum chemistry investigation of inorganic crystalline micro- and mesoporous catalytic systems

Abstract:
Specific local structures formed in inorganic molecular micro/mesoporous matrixes as well as in hierarchic micro/mesoporous systems are regarded as promising catalytic centers for many important and attractive catalytic processes. Such sub-nano scaled active centers include systems as follows: metal ion or metal-oxo complexes; specific framework perturbations with Lewis acidic properties; defects and/or perturbations on the surface of newly created mesopores. However, the nature of these structures is unclear due to experimental difficulties. Quantum chemical calculations employing a periodic DFT approach (VASP) or embedding (QM-Pot) approach represent a powerful tool for investigations of these low populated specific structures. Results of spectroscopic and catalytic experiments will be used for realistic modeling. The knowledge obtained will serve as a base for a sophisticated design of a new generation of highly active and selective catalysts tailored for specific reactions.