A density functional theory study of no reduction by c3h8 aided selective catalytic reduction method

What is it about?

In this theoretical work, the sequential adsorption of H2 and O2 on an Ag7+ cluster surface is first studied and Ag7+H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic charged silver nanocluster simulates small Ag crystals experimentally detected on γ-Al2O3 support. For NO reduction, three different mechanisms and intermediate steps of these mechanisms reported in the experimental literature are examined. Energy profiles, activation barriers and transition states of the reaction steps involved are studied. Some intermediate steps turned out to have high activation barriers. Hence a combined mechanism selected from the favorable steps found in these three mechanisms is proposed. By using this combined mechanism, reduction of NO to N2 is achieved.

Featured Image