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

•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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