Calculation of Energetics and Coverage Effects

In order to calculate the lateral interaction parameters, DFT calculations are performed on species i in the presence of different coverages of species k, 0. Equation (8.13) is used repeatedly, at each value of to compute the effective adsorption energy of species i in the presence of a coverage 

Here is the energy of species i on the surface and also species k on the 

TABLE 8.2 Coverage-dependent heats of adsorption for the adsorbates nsed in the model of WGS on Pt(lll) 

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