Computer-Aided Elucidation of Reaction Mechanisms: Partial Oxidation of Methane
We have applied artificial intelligence principles to the problem of inferring simple reaction mechanisms that are consistent with available experimental evidence. The interactive computer program MECHEM is based on a combinatorial heuristic search, and has recently found an interesting new mechanism on a long-studied model reaction in heterogeneous catalysis. Here, we show that MECHEM is applicable to methane and alkane conversion chemistry. First, we give a cursory description of the program, and then describe the results of its application to illustrative cases of the partial oxidation of methane.
KeywordsReaction Mechanism Partial Oxidation Heterogeneous Catalysis Interactive Computer Program Wild Card
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- 9.Dumesic, J.A. et al., 1993, The Microkinetics of Heterogeneous Catalysis, American Chemistry Society, Washington, D.C.Google Scholar