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Studying the adsorption and activation of benzene and chlorobenzene on Ni(12%)/Al2O3 by means of gas chromatography and quantum chemistry

Citation

Pichugina, DA and Lanin, SN and Beletskaya, AV and Bannykh, AA and Peristyy, AA and Polyakova, MV and Kuz'menko, NE, Studying the adsorption and activation of benzene and chlorobenzene on Ni(12%)/Al2O3 by means of gas chromatography and quantum chemistry, Russian Journal of Physical Chemistry A, 86, (12) pp. 1892-1897. ISSN 0036-0244 (2012) [Refereed Article]

Copyright Statement

Copyright 2012 Pleiades Publishing, Ltd.

DOI: doi:10.1134/S0036024412120229

Abstract

In studying the surface and adsorption properties of Al2O3 and Ni(12%)/Al2O3 with respect to C6H6 and C6H5Cl, it is found that adsorbate-adsorbent interaction is stronger than adsorbate-adsorbate interaction. It is shown that the calculated isosteric heats of adsorption vary in a range of 61 to 45 kJ/mol depending on adsorption magnitude; for Ni(12%)/γ-Al2O3, as in the case of γ-Al2O3, the heat of adsorption of chlorobenzene is higher at low degrees of filling than that of benzene. According to density functional theory quantum-chemical calculations of the structures of complexes (NinC6H5Cl) z and (Ni n C6H6) z (n = 1, 4; z = −1, 0, +1), a nickel atom can penetrate into C6H5Cl along the C-Cl bond. It is concluded that a negative charge on nickel contributes to the efficient activation of the C-Cl bond and to an increase in the rate of desorption of benzene, a key step in the hydrodechlorination of chlorobenzene.

Item Details

Item Type:Refereed Article
Keywords:adsorption, benzene, chlorobenzene, nickel, alumina, density functional theory, hydrodechlorination
Research Division:Chemical Sciences
Research Group:Physical Chemistry (incl. Structural)
Research Field:Catalysis and Mechanisms of Reactions
Objective Division:Expanding Knowledge
Objective Group:Expanding Knowledge
Objective Field:Expanding Knowledge in the Chemical Sciences
Author:Peristyy, AA (Dr Anton Peristyy)
ID Code:104586
Year Published:2012
Web of Science® Times Cited:3
Deposited By:Chemistry
Deposited On:2015-11-16
Last Modified:2017-11-02
Downloads:0

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