Theoretical Ab-Nitro Study of Nitric Oxide Reduction Reaction by Carbon Monoxide Catalyzed by Silver

Outaf Fliss, Othman Bouhel and Bahoueddine Tangour

Theoretical Chemsitry, Unity. Laboratoire de Physico-Chimie Moleculaire Institut Preparatoire des Etudes Scientifiques et Techniques (IPEST) Boite postale 51.2070 La Marsa (Tunisia)

The nitric oxide (NO) reduction by carbon monoxide (CO) leading to the formation of N2, and CO2 is a powerful depollution process of the former molecules. Ab-nitro mechanism study of this reaction, catalyzed by silver, was performed at SCF level. The proposed mechanism is based on the intervention of several reaction intermediates such as AgCO, AgNO, AgO and NCO. Geometrical parameters, atomic charge, dipole moment, vibrational normal mode wave and of intervening molecules were calculated. Thermochemistry parameters (DH, DG, DS) were also obtained. Transition state has been determined and has allowed us to discuss the reaction mechanism.

Silver catalyst; depollution reaction; NO; CO; thermochemistry parameters; transition state