0181464 - UFCH-W 20020132 RIV NL eng C - Conference Paper (international conference)
Nachtigall, Petr - Davidová, Markéta - Šilhan, Martin - Nachtigallová, Dana
Interaction of Small Molecules with Transition Metal Ions in Zeolites: The Effect of the Local Environment.
Impact of Zeolites and Other Porous Materials on the New Technologies at the Beginning of the New Millennium. Amsterdam: Elsevier, 2002 - (Aiello, R.; Giordano, G.; Testa, F.), s. 101-108. Studies in Surface Science and Catalysis., 142 A.
[International FEZA Conference /2./. Taormina (IT), 01.09.2002-05.09.2002]
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : small molecules * metal ions * zeolites
Subject RIV: CF - Physical ; Theoretical Chemistry

The interaction of small molecules (CO, No, NO2, N2, H2O) with transition metal ions inside the zeolite matrix was studied with the combined quantum mechanics. Various sites of the transition metal ions located on the channel wall or on the channel intersection were investigated for ZSM-5 and FER matrices. The explanation of differences in catalytic activities of Cu/ZSM-5 and Cu/FER systems is also suggested based on the computational results.
Permanent Link: http://hdl.handle.net/11104/0078028