Author/Authors :
Suleiman، نويسنده , , Ibrahim A. and Mackie، نويسنده , , John C. and Kennedy، نويسنده , , Eric M. and Radny، نويسنده , , Marian W. and Dlugogorski، نويسنده , , Bogdan Z.، نويسنده ,
Abstract :
A model for the gas phase oxidation of hydrogen chloride in the presence of copper (II) chloride (the Deacon reaction) has been investigated by the density functional theory. Chlorine (Cl2) is produced by the thermal decomposition of CuCl2 generating Cu2Cl2 which reacts with O2 (3Σg) to form several intermediates and complexes which further react with hydrogen chloride. A key step in the mechanism is the fission of a O–O linkage between two Cu2Cl2 moieties. This step possesses a barrier prohibitive to homogeneous gas phase catalysis but one which is expected to be easily overcome on a copper chloride surface.
