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HCl adsorption on copper-modified ZSM-5: FTIR and DFT study

Mosallanejad, S., Dlugogorski, B.Z., Kennedy, E.M. and Stockenhuber, M. (2013) HCl adsorption on copper-modified ZSM-5: FTIR and DFT study. The Journal of Physical Chemistry C, 117 (38). pp. 19365-19372.

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The adsorption complex of hydrogen chloride on copper-modified ZSM-5 was studied by FTIR and theoretical calculations. The results indicate that the Cl atom of hydrogen chloride is bound to the Cu cations when adsorbed at low pressures (<1 μbar). At higher pressures, HCl adsorbs on the zeolite Brønsted acid sites as well as is hydrogen bonded to the Cu in a larger cluster. Using in situ infrared spectroscopy, we observed a sharp decrease in stretching vibrational frequency of HCl of about 700 cm-1 compared with the H-Cl stretching vibration of gaseous hydrochloric acid. The findings were supported by density functional theory cluster quantum chemical calculations.

Publication Type: Journal Article
Publisher: American Chemical Society
Copyright: © 2013 American Chemical Society.
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