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*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

1 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)5-9
頁數5
期刊Catalysis Communications
52
DOIs
出版狀態已發佈 - 2014 七月 5

ASJC Scopus subject areas

  • 催化
  • 化學 (全部)
  • 製程化學與技術

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