Combinatorial computational chemistry approach to the design of catalysts

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

Research output: Contribution to journalConference articlepeer-review

6 Citations (Scopus)


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' [K. Yajima et al., Appl. Catal. A, in press.]. 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.

Original languageEnglish
Pages (from-to)62-69
Number of pages8
JournalProceedings of SPIE - The International Society for Optical Engineering
Publication statusPublished - 2000
EventCombinatorial and Composition Spread Techniques in Materials and Devices Development - San Jose, CA, USA
Duration: 2000 Jan 262000 Jan 26


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