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

doi:10.1016/j.catcom.2014.03.030

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^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

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 language	English
Pages (from-to)	5-9
Number of pages	5
Journal	Catalysis Communications
Volume	52
DOIs	https://doi.org/10.1016/j.catcom.2014.03.030
Publication status	Published - 2014 Jul 5

Keywords

Density-functional theory
Nanocluster
Ru
Twinned truncated octahedral

ASJC Scopus subject areas

Catalysis
General Chemistry
Process Chemistry and Technology

Access to Document

10.1016/j.catcom.2014.03.030

Cite this

@article{46089db7e657415f9c73a7636420ef8c,

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

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.",

keywords = "Density-functional theory, Nanocluster, Ru, Twinned truncated octahedral",

author = "Li, {Han Jung} and Yeh, {Chen Hao} and Ho, {Jia Jen}",

note = "Funding Information: The National Science Council of Republic of China ( NSC 102-2113-M-003-008-MY4 ) supported this work; the National Center for High-performance Computing provided computer time. ",

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T1 - The highly effective catalytic behavior of a metal nanocluster Ru 79 on the dissociation of a N2 molecule - A quantum-chemical calculation

AU - Li, Han Jung

AU - Yeh, Chen Hao

AU - Ho, Jia Jen

N1 - Funding Information: The National Science Council of Republic of China ( NSC 102-2113-M-003-008-MY4 ) supported this work; the National Center for High-performance Computing provided computer time.

PY - 2014/7/5

Y1 - 2014/7/5

N2 - 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.

AB - 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.

KW - Density-functional theory

KW - Nanocluster

KW - Ru

KW - Twinned truncated octahedral

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