There is a growing recognition that in evaluating the performance of a heterogeneous catalyst, it is necessary to consider the catalyst and its reaction environment as a system.  The 'optimal' catalyst for a particular transformation is a function of the conditions under which the reaction is run, in part because the chemical composition and activity of the catalyst is influenced by the reactants and products themselves.  These interactions can have a strong influence on observed rates and rate derivatives, complicating comparisons between experiment and molecular models.  In this talk we describe a 'reaction site' model designed to treat a simple case of a catalyst modified by its environment---one in which reaction is strongly sensitive to coverage.  We contrast results with a mean field model approach.  We argue that a more holistic view of the catalyst and its environment is necessary to advance 'active site' design.

Reaction site model for coverage-dependent reactivity

246th National Meeting (2013)

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