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.
- Density-functional theory
- Twinned truncated octahedral
ASJC Scopus subject areas
- Process Chemistry and Technology