Molecular microkinetics simulations reaction

We will quantify the rate ratios of Figure 16.1. In Section 16.4 and the following, a molecular reaction energy diagram will be introduced that enables deduction of the lumped kinetic parameters of Scheme 16.1 from microkinetics simulations. 

Microkinetic modeling assembles molecular-level information obtained from quantum chemical calculations, atomistic simulations and experiments to quantify the kinetic behavior at given reaction conditions on a particular catalyst surface. In a postulated reaction mechanism the rate parameters are specified for each elementary reaction. For instance adsorption preexponential terms, which are in units of cm3 mol"1 s"1, have been typically assigned the values of the standard collision number (1013 cm3 mol"1 s 1). The pre-exponential term (cm 2 mol s 1) of the bimolecular surface reaction in case of immobile or moble transition state is 1021. The same number holds for the bimolecular surface reaction between one mobile and one immobile adsorbate producing an immobile transition state. However, often parameters must still be fitted to experimental data, and this limits the predictive capability that microkinetic modeling inherently offers. A detailed account of microkinetic modelling is provided by P. Stoltze, Progress in Surface Science, 65 (2000) 65-150. 

Microkinetic modehng assembles molecular-level information obtained from quantum chemical calculations, atomistic simulations and experiments to quantify the kinetic behavior at given reaction conditions on a particular catalyst surface. In a postulated reaction mechanism, the rate parameters are specified for each elementary reaction. For instance, adsorption pre-exponential terms, which are in units of cm mol s have... 

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