A Microkinetic Model of the WGSR

Here S represents a vacant site on the surface of the catalyst. The set of elementary reactions generated under these constraints for the WGS reaction is presented in Table 1. To simplify the resulting analysis, in what follows we further disregard two of the elementary reactions from this microkinetic model, namely 

Due to their high activation energy barriers, these elementary reactions have been shown [13,14] to have a negligible effect on the overall kinetics of the WGSR. Furthermore, these reactions present some difficulties in the analysis that are best avoided in this initial report. 

The UBI-QEP method [2] was utilized to calculate the enthalpy changes as well as activation energies of these elementary reactions included in Table 1. 

Further, the pre-exponential factors for the forward and reverse reactions A. and 

Aj are estimated using the conventional transition-state theory [4]. Following 

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