0181170 - UFCH-W 20010081 RIV NL eng C - Konferenční příspěvek (zahraniční konf.)
Sauer, J. - Nachtigallová, Dana - Nachtigall, Petr
Ab initio Simulation of Cu-Species in Zeolites: Siting, Coordination, UV-VIS Spectra and Reactivity.
Proceedings of the NATO Advanced Research Workshop on Catalysis by Unique Metal Ion Structures in Solid Matrices. Dordrecht: Kluwer Academic, 2001 - (Bell, A.; Centi, G.; Wichterlová, B.), s. 221-234. NATO Science Series. Mathematics, Physics and Chemistry. 13.
[Workshop on Catalysis by Unique Metal Ion Structures in Solid Matrices. Praha-Průhonice (CZ), 04.07.2000-07.07.2000]
Grant CEP: GA ČR GA203/97/P011; GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: ZSM-5 * copper ions coordination * UV-VIS
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

Reliability of various models commonly used for the description of interaction of transition metal ions with zeolite matrices was investigated and discused. Currently the most reliable combined quantum mechanics/molecular mechanics model was used for the study of copper ion interaction with high-silica zeolite matrices (ZSM-5,FER). The interaction of copper sites inside the zeolite matrices with NO molecule was also investigated.
Trvalý link: http://hdl.handle.net/11104/0077761