Studying the adsorption and activation of benzene and chlorobenzene on Ni(12%)/Al2O3 by means of gas chromatography and quantum chemistry |
| |
Authors: | D A Pichugina S N Lanin A V Beletskaya A A Bannykh A A Peristyi M V Polyakova N E Kuz’menko |
| |
Institution: | 1. Department of Chemistry, Moscow State University, Moscow, 119991, Russia
|
| |
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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|