A new methodology is proposed and tested by Density Functional Theory (DFT) calculations to reduce N₂ to NH₃ and N₂H₄ using H₂ in the presence of [Mo{(NHCH₂CH₂)₃N}] and organic co-catalysts under mild experimental conditions. The calculated Gibbs free energies of the fundamental reactions to form various intermediates and transition state molecules suggest that the proposed catalytic cycle is viable to produce NH₃ and N₂H₄, however NH₃ formation is more feasible than N₂H₄. Formation of six coordinate [Mo]-H intermediates have also been predicted. The direct contact of H₂ with [N₂-Mo{(NHCH₂CH₂)₃N}] catalyst can be avoided by using organic co-catalysts to prevent the competition in binding between N₂ and H₂ with [Mo{(NHCH₂CH₂)₃N}] catalyst.