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Proceedings Paper

Combinatorial computational chemistry approach to the design of catalysts
Author(s): Kenji Yajima; Satoshi Sakahara; Yuusuke Ueda; Belosludov Rodion; Seiichi Takami; Momoji Kubo; Akira Miyamoto
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Paper 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 deNOx catalysts. Various ion-exchanged ZSM-5 are good candidates as catalysts for removal of nitrogen oxides (NOx) 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 deNOx 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 SOx molecules has been compared. Cu+, Ag+, Au+, Fe2+, Co2+ and Cr3+-ZSM-5 were found to have a high resistance to water and SOx molecules during the deNOx reaction.

Paper Details

Date Published: 17 May 2000
PDF: 8 pages
Proc. SPIE 3941, Combinatorial and Composition Spread Techniques in Materials and Device Development, (17 May 2000); doi: 10.1117/12.385425
Show Author Affiliations
Kenji Yajima, Tohoku Univ. (Japan)
Satoshi Sakahara, Tohoku Univ. (Japan)
Yuusuke Ueda, Tohoku Univ. (Japan)
Belosludov Rodion, Tohoku Univ. (Japan)
Seiichi Takami, Tohoku Univ. (Japan)
Momoji Kubo, Tohoku Univ. (Japan)
Akira Miyamoto, Tohoku Univ. (Japan)

Published in SPIE Proceedings Vol. 3941:
Combinatorial and Composition Spread Techniques in Materials and Device Development
Ghassan E. Jabbour, Editor(s)

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