Application to WGSR

Now that the basic principles of the reaction network analysis have been enumerated, we proceed to analyze in detail the water-gas shift reaction (WGSR) microkinetic model. Due to its industrial significance, the catalysis and kinetics of the WGSR has been a key example in microkinetic modeling [17-26]. In the meantime, we have shown [13,14] that reliable microkinetic models for the WGSR on Cu(lll) may be developed based on rather rudimentary kinetic considerations. 

it is adequate to determine the energetic characteristics of the elementary reactions based on the Unity Bond Index-Quadratic Exponential Potential (UBI-QEP) method developed by Shustorovich [2], while the pre-exponential factors may be estimated simply from the transition-state theory [4,26]. Here we employ, for illustrative purposes, a simplified version of a microkinetic WGSR model developed by us earlier [14], 

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