Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes

S. Chaudhuri, J. T. Muckerman

Research output: Contribution to journalArticlepeer-review


The reported activity of nanoscale NaH and titanocene towards catalytic reduction of terminal alkenes using molecular hydrogen is surprising considering that both NaH bulk and titanocene are inactive by themselves. In this work, the role of Ti dopants, the importance of NaH nanoclusters and role of the solvent (THF) and cocatalyst (titanocene) are investigated using density functional theory techniques. A plausible mechanism is proposed to explain the origin of the selective catalytic activity. A step-by-step reaction pathway starting with hydrogen chemisorption near the titanium atoms on the NaH nanoparticle surface followed by the reaction of the activated hydrogen with terminal alkenes via a five-membered ring intermediate are discussed.

Original languageEnglish
Pages (from-to)925-930
Number of pages6
JournalMolecular Simulation
Issue number11
Publication statusPublished - Sep 1 2007


  • Alkene
  • Catalysis
  • DFT
  • First-principles
  • Nanoscale

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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