Abstract
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.
Original language | English (US) |
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Pages (from-to) | 12810-12814 |
Number of pages | 5 |
Journal | Angewandte Chemie - International Edition |
Volume | 51 |
Issue number | 51 |
DOIs | |
State | Published - Dec 14 2012 |
Keywords
- Pourbaix diagrams
- density functional theory
- electrochemistry
- ruthenium catalysis
- solvation models