Scaling Relationships for Binding Energies of Transition Metal Complexes

Ying Wang, Joseph H. Montoya, Charlie Tsai, Mårten S.G. Ahlquist, Jens K. Nørskov, Felix Studt*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

In this work, we investigate the trends in binding energies of different reaction intermediates on transition metal complexes for homogeneous catalysis. We find that linear scaling relationships exist between the binding energies of N and NHx (x = 1, 2), analogous to the bond-order formulation well-known in heterogeneous catalysis. This approach provides a new perspective of reactivity trends in transition metal complexes and opens up the possibility of using a descriptor-based approach for investigating homogeneous catalysis. We show the first steps towards this analysis by analyzing a wide range of modified "Schrock-type" catalysts.

Original languageEnglish
JournalCATALYSIS LETTERS
Volume146
Issue number2
Pages (from-to)304-308
ISSN1011-372X
DOIs
Publication statusPublished - 2016
Externally publishedYes

Keywords

  • Density functional theory
  • Homogeneous catalysis
  • Molybdenum
  • N2 reduction
  • Scaling relations

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