How Hard Is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry

Most chemical reactions occur over multiple steps whose identity is elucidated by experiment, yielding a reaction mechanism. Knowledge of cognitive science suggests that mechanism elucidation can be viewed as a knowledge-guided search within a combinatorial space. The MECHEM computer program searche...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2000-05, Vol.40 (3), p.833-838
Main Authors: Valdés-Pérez, Raúl E, Zeigarnik, Andrew V
Format: Article
Language:English
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Summary:Most chemical reactions occur over multiple steps whose identity is elucidated by experiment, yielding a reaction mechanism. Knowledge of cognitive science suggests that mechanism elucidation can be viewed as a knowledge-guided search within a combinatorial space. The MECHEM computer program searches this space comprehensively for the simplest plausible mechanisms. We use MECHEM to find mechanisms for Fischer−Tropsch chemistry and CO2 re-forming of methane, both heterogeneous catalytic reactions of current importance. The results reveal hundreds of equally simple mechanisms consistent with evidence. Hence, mechanism elucidation in catalysis is a much harder problem than is ordinarily realized.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci990337o