Combinatorial computational chemistry approach to the design of catalysts

Kenji Yajima; Satoshi Sakahara; Yuusuke Ueda; Belosludov Rodion; Seiichi Takami; Momoji Kubo; Akira Miyamoto

doi:10.1117/12.385425

17 May 2000 Combinatorial computational chemistry approach to the design of catalysts

Kenji Yajima, Satoshi Sakahara, Yuusuke Ueda, Belosludov Rodion, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Proceedings Volume 3941, Combinatorial and Composition Spread Techniques in Materials and Device Development; (2000) https://doi.org/10.1117/12.385425
Event: Symposium on Integrated Optoelectronics, 2000, San Jose, CA, United States

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 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 NO₂ molecules play an important role in the formation of reaction intermediates with reductants. Here, we estimated adsorption energies of NO₂ on various ion-exchanged ZSM-5 catalysts. The difference in the adsorption energies of NO₂ and poisons such as water and SO_x molecules has been compared. Cu⁺, Ag⁺, Au⁺, Fe²⁺, Co²⁺ and Cr³⁺-ZSM-5 were found to have a high resistance to water and SO_x molecules during the deNO_x reaction.

Citation Download Citation

Kenji Yajima, Satoshi Sakahara, Yuusuke Ueda, Belosludov Rodion, Seiichi Takami, Momoji Kubo, and Akira Miyamoto "Combinatorial computational chemistry approach to the design of catalysts", Proc. SPIE 3941, Combinatorial and Composition Spread Techniques in Materials and Device Development, (17 May 2000); https://doi.org/10.1117/12.385425

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