Heat Capacity and Surface Entropy Estimation

Assuming that the heat of adsorption is calculated using scaling relations and that a DFT vibrational analysis has not been performed, the enthalpy of formation of the adsorbates, analogous to Equation (8.18), is defined as follows  

The differences between Equations (8.27) and (8.18) are that no zero-point energy 

The enthalpies and entropies of surface reactions listed in Table 8.1 were compnted from state properties derived using the methods described in this section. 

The BEP relationship is a linear relationship between the activation energy and the reaction enthalpy of an elementary reaction. In a generic way, a BEP relation can be written as 

FIGURE 8.4 BEP correlations for ethylene and ethane chemistry obtained from Ref. [43]. In the left plot, activation energy and heat of reaction of the dehydrogenation reactions of Cj and species on Pt (111) and (211) surfaces are correlated. In the right plot, the energy of the TS of C-C bond-breaking reactions correlates with the energy at the final state. 

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