Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory

We can do better! The new density functionals M11-L and M11 and the SMD implicit solvation model were used to predict reduction potential-pH equilibrium diagrams (see example) for two ruthenium-based water-oxidation catalysts and their derivatives in aqueous solution. The observed improved accuracy for transition-metal complexes opens new opportunities for the use of theory in the understanding and design of catalysts containing transition metals.