Combinatorial computational chemistry approach to the design of 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 a catalyst design and proposed a new method called `a 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 good candidates as catalysts for removal of nitrogen oxides (NO x ) from the exhaust gases in the presence of excess oxygen. Here we described the screening of the exchange cations in ion- exchanged ZSM-5 which are strong against poisons. In the deNO x reaction NO 2 molecules play an important role in the formation of reaction intermediates with reductants. Here, we estimated adsorption energies of NO 2 on various ion-exchanged ZSM-5 catalysts. The difference in the adsorption energies of NO 2 and poisons such as water and SO x molecules has been compared. Cu + , Ag + , Au + , Fe 2+ , Co 2+ and Cr 3+ -ZSM-5 were found to have a high resistance to water and SO x molecules during the deNO x reaction.