Use of quantum-chemical methods in selecting catalysts for the removal of carbon and nitrogen oxides from exhaust gases

Carbon and nitrogen oxides contained in automobile exhaust gases are among the most hazardous air pollutants. Therefore, the search for new methods of the neutralization of noxious substances in exhaust gases is an urgent problem. Catalytic purification is among the most promising methods. The aim of this work is to show the applicability of quantum-chemical methods to the study of the mechanisms of NO x reduction and CO oxidation on the Rh-catalyst surface. A faujasite zeolite was used as the carrier. Calculations showed that the support enhances the electrophilic properties of rhodium and, thus, improves its catalytic activity.