Combinatorial computational chemistry approach to the design of deNO_x catalysts

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 deNO_x catalysts. Various ion-exchanged ZSM-5 are candidates as catalysts for the removal of nitrogen oxides (NO_x) from exhaust gases in the presence of excess oxygen. Here, we describe the screening of the exchange cations in ion-exchanged ZSM-5 which are strong against poisons. We investigated the adsorption energies of NO and water on various ion-exchanged ZSM-5 catalysts. Cu⁺, Ag⁺, Au⁺, Fe²⁺, Co²⁺, Ni²⁺, Pd²⁺, Pt²⁺, Cr³⁺, Fe³⁺, Ir³⁺ and Tl³⁺ were found to have high resistance to water molecules during the deNO_x reaction.