caa a22 4500 475843517 CHVBK 20180406123907.0 cr unu---uuuuu 170329e20000401xx s 000 0 eng 10.1023/A:1027235511555 doi (NATIONALLICENCE)springer-10.1023/A:1027235511555 The interaction of CO, N2 and NO with Cu cations in ZSM-5: quantum chemical description and IR study [Elektronische Daten] [E. Broclawik, J. Datka, B. Gil, W. Piskorz, P. Kozyra] In this paper we study the properties of Cu ions and their interactions with diatomic molecules in Cu-exchanged ZSM-5. We present DFT quantum chemical calculations for models composed of the Cu site and a diatomic molecule accompanied by IR investigations for various forms of CuZSM-5. Two series of calculations with density functional theory have been undertaken in order to investigate the influence of zeolitic framework on properties of exchanged cations: (i) for small models built of free mono- and divalent copper cation interacting with CO, N2 and NO and (ii) 5- or 6-member ring models of ZSM-5 hosting the cation and a diatomic molecule. Comparison of calculated and experimental IR X-Y frequencies supports our model and brings some insight into the activation mechanism. Kluwer Academic Publishers, 2000 CuZSM-5 nationallicence NO activation nationallicence IR frequencies nationallicence DFT calculations nationallicence Broclawik E. Institute of Catalysis, Polish Academy of Sciences, ul. Niezapominajek, 30-239, Kraków, Poland aut Datka J. Poland aut Gil B. Poland aut Piskorz W. Poland aut Kozyra P. Poland aut Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 335-341 1022-5528 11-12:1-4<335 2000 11-12 11244 https://doi.org/10.1023/A:1027235511555 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1027235511555 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Broclawik E. Institute of Catalysis, Polish Academy of Sciences, ul. Niezapominajek, 30-239, Kraków, Poland aut NATIONALLICENCE 700 1- Datka J. Poland aut NATIONALLICENCE 700 1- Gil B. Poland aut NATIONALLICENCE 700 1- Piskorz W. Poland aut NATIONALLICENCE 700 1- Kozyra P. Poland aut NATIONALLICENCE 773 0- Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 335-341 1022-5528 11-12:1-4<335 2000 11-12 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer