Combinatorial computational chemistry approach to the design of metal catalysts for deNOx

Abstract

Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called ‘‘combinatorial computational Chemistry’’. In the present study, we have applied this combinatorial computational chemistry approach to the design of precious metal catalysts for deNOx. As the first step of the screening of the metal catalysts, we studied Rh, Pd, Ag, Ir, Pt, and Au clusters regarding the adsorption properties towards NO molecule. It was demonstrated that the energetically most stable adsorption state of NO on Ir model cluster, which was irrespective of both the shape and number of atoms including the model clusters.