Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study

J. B. Varley, H. A. Hansen, Nadia Luciw Ammitzbøll, L. C. Grabow, A. A. Peterson, J. Rossmeisl, J. K. Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


In this work, we perform extensive mechanistic studies of CO2 (electro)reduction by analogs to the active sites of carbon monoxide dehydrogenase (CODH) enzymes. We explore structure–property relationships for different cluster compositions and interpret the results with a model for CO2 electroreduction we recently developed and applied to transition metal catalysts. Our results validate the effectiveness of the CODH in catalyzing this important reaction and give insight into why specific cluster compositions were adopted by nature.

Original languageEnglish
JournalA C S Catalysis
Issue number11
Pages (from-to)2640-2643
Publication statusPublished - 2013


  • Electrochemistry
  • Biocatalysis
  • Carbon dioxide
  • Density functional theory
  • Iron
  • Sulfur
  • Nickel
  • Dehydrogenase

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