Nature of hydrogen interaction and saturation on small titanium clusters

Tarakeshwar Pilarisetty, T. J. Dhilip Kumar, N. Balakrishnan

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

This work explores the nature of interaction and saturation of hydrogen molecules on small titanium clusters using ab initio calculations. Molecular dynamics simulations and ensuing charge density maps were used to gain insight into the key steps involved in dissociation of the hydrogen molecule on the metal clusters. The mechanistic insights gleaned from these simulations were subsequently utilized to obtain realistic models of the hydrogen saturated titanium clusters. It was found that the most stable hydrogen saturated titanium clusters involve hydrogen multicenter bonds. The observed peaks in the experimental mass and photoelectron spectra of hydrogen saturated titanium clusters are attributed to structures possessing hydrogen multicenter bonds. Hydrogen multicenter bonds are also ascribed to the origin of the broad shoulder in the vibrational spectra of hydrogen cycled Ti-doped NaAlH4 reported in a recent study.

Original languageEnglish (US)
Pages (from-to)2846-2854
Number of pages9
JournalJournal of Physical Chemistry A
Volume112
Issue number13
DOIs
StatePublished - Apr 3 2008
Externally publishedYes

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Titanium
Hydrogen
titanium
saturation
hydrogen
Hydrogen bonds
interactions
hydrogen bonds
Molecules
Vibrational spectra
metal clusters
shoulders
Photoelectrons
Charge density
vibrational spectra
mass spectra
Molecular dynamics
molecules
photoelectrons
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Nature of hydrogen interaction and saturation on small titanium clusters. / Pilarisetty, Tarakeshwar; Dhilip Kumar, T. J.; Balakrishnan, N.

In: Journal of Physical Chemistry A, Vol. 112, No. 13, 03.04.2008, p. 2846-2854.

Research output: Contribution to journalArticle

Pilarisetty, Tarakeshwar ; Dhilip Kumar, T. J. ; Balakrishnan, N. / Nature of hydrogen interaction and saturation on small titanium clusters. In: Journal of Physical Chemistry A. 2008 ; Vol. 112, No. 13. pp. 2846-2854.
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