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Proceedings Paper

Design of the most active catalysts for methanol synthesis: combinatorial computational chemistry approach
Author(s): Satoshi Sakahara; Tsuguo Kubota; Kenji Yajima; Rodion Belosludov; 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 a concept of combinatorial chemistry to computational chemistry for catalyst design and proposed a new method called "combinatorial computational chemistry". In the present study, we have applied our combinatorial computational chemistry approach to the design of methanol synthesis catalysts. Experimentally, it is well known that Cu/ZnO/Al203 catalyst has high activity and several reaction mechanisms of the methanol synthesis process on that catalyst have been proposed. Among those mechanisms, the reaction mechanism through cu-formate and cu-methoxide was strongly supported by experiments. Hence, in the present study we investigated the formation energies of several intermediates during the above reaction mechanism on many catalysts, such as Co, Cu, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt and Au by using density functional calculations. The calculation results suggested that Cu is an active catalyst for the methanol synthesis, which is in good agreement with the previous experimental results. Moreover, Pd, Ag, Ir, Pt and Au are proposed to be effective candidates ofthe most active catalysts for the methanol synthesis.

Paper Details

Date Published: 23 April 2001
PDF: 6 pages
Proc. SPIE 4281, Combinatorial and Composition Spread Techniques in Materials and Device Development II, (23 April 2001); doi: 10.1117/12.424751
Show Author Affiliations
Satoshi Sakahara, Tohoku Univ. (Japan)
Tsuguo Kubota, Tohoku Univ. (Japan)
Kenji Yajima, Tohoku Univ. (Japan)
Rodion Belosludov, Tohoku Univ. (Japan)
Seiichi Takami, Tohoku Univ. (Japan)
Momoji Kubo, Tohoku Univ. (Japan)
Akira Miyamoto, Tohoku Univ. (Japan)

Published in SPIE Proceedings Vol. 4281:
Combinatorial and Composition Spread Techniques in Materials and Device Development II
Ghassan E. Jabbour; Hideomi Koinuma, Editor(s)

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