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The highly effective catalytic behavior of a metal nanocluster Ru79 on the dissociation of a N2 molecule—A quantum-chemical calculation

Paper ID Volume ID Publish Year Pages File Format Full-Text
49667 46759 2014 5 PDF Available
Title
The highly effective catalytic behavior of a metal nanocluster Ru79 on the dissociation of a N2 molecule—A quantum-chemical calculation
Abstract

•The t-TO-Ru79 provides a valley-like active region to adsorb N2 effectively.•Efficient charge transfer from the d orbital of Ru to the 2π* of N2 molecule•The valley-like region in t-TO-Ru79 enhances the catalytic capability for 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.

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Keywords
Density-functional theory; N2 dissociation; Ru; Nanocluster; Twinned truncated octahedral
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The highly effective catalytic behavior of a metal nanocluster Ru79 on the dissociation of a N2 molecule—A quantum-chemical calculation
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 52, 5 July 2014, Pages 5–9
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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Price was $35.95
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