First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis - Fuel Cell Catalysis: A Surface Science Approach - page 116

Figure 4.12 The upper plots (a, c, e, g) show the free energies (calculated by (4.4) from DFT)
versus the estimated potential for reactants and products involved in the first, second, third, and
fourth consecutive methanol dehydrogenation steps, as indicated, over Pt(111) from Cao et al.
[2005]. Filled symbols in (a) refer to the energy and potential for the system at q ¼ 0. The lower
plots (b, d, f, h) show the corresponding reaction energies for the first, second, third, and fourth
consecutive methanol dehydrogenation steps, as indicated.