Electrocatalysis and Catalyst Screening from Density Functional Theory Calculations - Fuel Cell Catalysis: A Surface Science Approach - page 61

Figure 3.1 Reaction energy DE for Reaction (3.4) as calculated using DFT. (a) Effect of water
and electric field. (b) DE versus number of H nearest neighbors on the surface. (c) DE versus H
coverage. For more details see [Karlberg et al., 2007a].
based on experimental input for the hydrogen adsorption and interaction energies
[Koper and Lukkien, 2000]. The derivation of the cyclic voltammogram directly
from first principles calculations and standard molecular tables, however, clearly
demonstrates the applicability of the electrochemical model introduced in [Nørskov
et al., 2004].