Ammonia and hydrazine synthesis from [N2-W{(NHCH2CH2)3N}] and [AH]+[BH]− using Sivasankar catalytic cycle: DFT studies

DFT calculations have been carried out to check the possibility of reducing dinitrogen to ammonia and hydrazine using [AH]+[BH]− (which can be generated from H2) in the presence of [N2-W{(NHCH2CH2)3N}] and organic co-catalysts under normal experimental conditions. The calculated Gibbs free energies revealed that the formation of NH3 and N2H4 are energetically more viable to make and achieve the proposed catalytic cycle. We have also observed some thermodynamically feasible [M]-H intermediates and transition state molecules in the proposed catalytic cycle.