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CO diffusion as re-orientation mechanism in NaY zeolite

Abstract

Our work is devoted to DFT calculations of the relative rotational and diffusional barriers for CO motions in zeolite NaY. The diffusion jump of CO adsorbed in NaY from NaII to Na’II has been estimated as a favored way for the CO coordination via either the C or the O atom to the Na cations, hence explaining the mechanism which is responsible for the CO exchange between different positions and the changes in the intensities of the vibrational IR spectra. The fine structure of the vibrational C-O bands is explained by the different CO locations of adsorbed mono- and dicarbonyl species. The calculated activation energy of intra-cage CO diffusion from NaII-CO to Na’II-OC matches the respective experimental barrier observed in the NaX zeolite.

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Publication details

The article was received on 08 May 2017, accepted on 13 Jul 2017 and first published on 13 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03043F
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    CO diffusion as re-orientation mechanism in NaY zeolite

    A. A. Rybakov, A. V. Larin and D. P. Vercauteren, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03043F

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