The highly effective catalytic behavior of a metal nanocluster Ru 79 on the dissociation of a N2 molecule - A quantum-chemical calculation

Han Jung Li, Chen Hao Yeh, Jia Jen Ho

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Abstract

Density-functional theory calculations for the N2 molecule dissociation on a twinned truncated octahedral (t-TO) Ru79 nanocluster have been investigated. Results demonstrate that dissociating the NN bond of a N2 molecule on a t-TO Ru79 nanocluster has a very low reaction barrier, 0.27 eV. An analysis of the charge indicates that the direction of the 2π* orbital of the adsorbed N2 molecule is parallel to the close-packed Ru atoms on a valley-like active site composed of seven Ru atoms, inducing much transfer of charge from the d orbital of Ru atoms to the 2π* orbital, so producing this small barrier.

Original languageEnglish
Pages (from-to)5-9
Number of pages5
JournalCatalysis Communications
Volume52
DOIs
Publication statusPublished - 2014 Jul 5

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Nanoclusters
Metals
Atoms
Molecules
Density functional theory

Keywords

  • Density-functional theory
  • Nanocluster
  • Ru
  • Twinned truncated octahedral

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Process Chemistry and Technology

Cite this

The highly effective catalytic behavior of a metal nanocluster Ru 79 on the dissociation of a N2 molecule - A quantum-chemical calculation. / Li, Han Jung; Yeh, Chen Hao; Ho, Jia Jen.

In: Catalysis Communications, Vol. 52, 05.07.2014, p. 5-9.

Research output: Contribution to journalArticle

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