Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

Marenich, A. V.; Majumdar, A.; Lenz, M.; Cramer, C. J.; Truhlar, D. G.
Angew. Chem. Int. Ed. 2012, 51, 12810 (doi:10.1002/anie.201206012).

Redox potential E_O|R-pH equilibrium diagrams for two ruthenium-based water-oxidation catalysts in aqueous solution and their derivatives were predicted with the use of new density functionals M11-L and M11 and the SMD implicit solvation model. The resulting improved accuracy for transition metal complexes opens new opportunities for the use of theory in understanding and designing catalysts containing transition metals, especially when experimental data are missing or uncertain due to the difficulty of experimental work on these complex systems.