Аннотация:The interaction of CO with Co-ZSM-5 was investigated by a combination of IR
spectroscopy and DFT calculations employing the ω/r correlation for calculations of CO
stretching frequencies in order to gain more insight on Co2+cation coordination in the ZSM-5
zeolite and site-specificity of CO stretching frequency in IR spectra of CO/Co-ZSM-5 system.
The new absorption band at 2215 cm-1 was assigned to the carbonyl complexes on Co(III) located in
oxocations [Co2O2]2+. The data of quantum chemical DFT calculations showed that the most
likely active centres in the oxidation of CO by oxygen on Co-ZSM-5 are the polynuclear
oxocations [Co(III)-(µ-O)2-Co(III)]2+. The possible ways for the oxidation of carbon monoxide
under these species were analysed.