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

نویسندگان

  • Raúl E. Valdés-Pérez
  • Andrew V. Zeigarnik
چکیده

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.

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عنوان ژورنال:
  • Journal of chemical information and computer sciences

دوره 40 3  شماره 

صفحات  -

تاریخ انتشار 2000