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

S. Chaudhuri, James Muckerman

Research output: Contribution to journalArticle

Abstract

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
Volume33
Issue number11
DOIs
Publication statusPublished - Sep 2007

Fingerprint

Nanoclusters
Alkenes
nanoclusters
Hydrogen
alkenes
Olefins
Hydrogenation
hydrogenation
catalytic activity
Catalyst activity
hydrogen
Titanium
Chemisorption
Density Functional
chemisorption
Nanoparticles
Density functional theory
Pathway
Thermodynamic properties
titanium

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes. / Chaudhuri, S.; Muckerman, James.

In: Molecular Simulation, Vol. 33, No. 11, 09.2007, p. 925-930.

Research output: Contribution to journalArticle

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