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34 CHAPTER2. COMPUTATIONALMETHODS G / eV 1/2 Cl2 + e- 1.37 U=0 V 0 U=1.37 V Cl*+e- 1.37 eV Cl- Reaction coordinate Figure 2.1: Illustration of the CHE method at zero applied potential and at the equilibrium potential. proper modeling of the solid catalyst. The model was first applied to the oxygen reduction reaction (ORR)[152], and this reaction will be used for sake of demon- stration here as well. The ORR was modeled using the following mechanism (an- other associative mechanism was also considered in the paper of Nørskov et al. [152], but is not included here), where * indicates an electrode surface adsorption site: 12 O2 + ∗ −−→ O∗ O ∗ + H+ + e− −−→ HO∗ HO∗+H++e− −−→H2O+∗ The binding energies of the O* and HO* intermediates can also be calculated for the corresponding non-electrochemical conditions: H2O+∗ −−→HO∗+21H2(g) (2.37) H2O+∗ −−→O∗+H2(g) (2.38) The model then makes the following approximations: (2.34) (2.35) (2.36) chemical electrochemicalPDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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