Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

Shubhajit Das, Bart De Tobel, Mercedes Alonso, Clémence Corminboeuf

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
10 Downloads (Pure)

Abstract

Recent advances in alkaline earth (Ae) metal hydrogenation catalysis have broadened the spectrum of potential catalysts to include candidates from the main group, providing a sustainable alternative to the commonly used transition metals. Although Ae-amides have already been demonstrated to catalyze hydrogenation of imines and alkenes, a lucid understanding of how different metal/ligand combinations influence the catalytic activity is yet to be established. In this article, we use linear scaling relationships and molecular volcano plots to assess the potential of the Ae metal-based catalysts for the hydrogenation of alkenes. By analyzing combinations of eight metals (mono-, bi-, tri-, and tetravalent) and seven ligands, we delineate the impact of metal-ligand interplay on the hydrogenation activity. Our findings highlight that the catalytic activity is majorly determined by the charge and the size of the metal ions. While bivalent Ae metal cations delicately regulate the binding and the release of the reactants and the products, respectively, providing the right balance for this reaction, ligands play only a minor role in determining their catalytic activity. We show how volcano plots can be utilized for the rapid screening of prospective Ae catalysts to establish a guideline to achieve maximum activity in facilitating the hydrogenation process.
Original languageEnglish
Pages (from-to)289-295
Number of pages7
JournalTopics in Catalysis
Volume65
Issue number1-4
DOIs
Publication statusPublished - 1 Feb 2022

Keywords

  • Alkaline earth metal catalysis
  • DFT
  • Hydrogenation
  • Linear scaling relationships
  • Molecular volcano plots

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