Combinatorial computational chemistry approach to the design of deNO x catalysts

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 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 +, Fe 2+, Co 2+, Ni 2+, Pd 2+, Pt 2+, Cr 3+, Fe 3+, Ir 3+ and Tl 3+ were found to have high resistance to water molecules during the deNO x reaction.