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

Aleksandr V. Marenich, Abir Majumdar, Michelle Lenz, Christopher J. Cramer, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

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 languageEnglish (US)
Pages (from-to)12810-12814
Number of pages5
JournalAngewandte Chemie - International Edition
Volume51
Issue number51
DOIs
StatePublished - Dec 14 2012

Keywords

  • Pourbaix diagrams
  • density functional theory
  • electrochemistry
  • ruthenium catalysis
  • solvation models

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