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

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.