Descriptor‐Based Analysis Applied to HCN Synthesis from NH3 and CH4

Lars C. Grabow, Felix Studt, Frank Abild‐Pedersen, Vivien Gabriele Petzold, Jesper Kleis, Thomas Bligaard, Jens K. Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


A trendy volcano: By the example of HCN synthesis from NH3 and CH4, it is demonstrated how scaling relations for intermediates and transition states provide a basis for the prediction of trends in heterogeneous catalysis (see logarithmic turnover frequency, TOF). These trends include not only the activity but also selectivity and the dominant reaction mechanism. This general approach can be applied to a large number of catalytic systems.
Original languageEnglish
JournalAngewandte Chemie International Edition
Issue number20
Pages (from-to)4601-4605
Publication statusPublished - 2011


  • Reaction mechanisms
  • Heterogeneous catalysis
  • Scaling relations
  • Transition metals
  • HCN synthesis


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