To perform computational catalysis design, the first step is to determine the relevant sequence of surface reactions for a desired electrocatalytic process. Following this, the basic steps of computational catalyst design are outlined in Figure . First, adsorption energies and reaction barriers are calculated for the targeted surface and reaction species (Figure ). In general, according to the Sabatier principle, the adsorption energies of reactants on the catalyst surface should neither be too weak nor too strong; the highest catalytic activity tends to occur at adsorption energies close to zero as reflected in so-called "volcano plots" that show clear peaks in catalytic activity as a function of adsorption strength. This balance directly influences the activation energies[18] of reaction pathway steps, which can be precisely calculated using the nudged elastic band (NEB) method within DFT calculations (Figure ).