Ammonia and hydrazine synthesis from [N-2-W{(NHCH2CH2)(3)N}] and [AH](+)[BH](-) using Sivasankar catalytic cycle: DFT studies

作者：Baskaran Sambath; Sivasankar Chinnappan^*

来源：Computational and Theoretical Chemistry, 2014, 1027: 73-78.

DOI：10.1016/j.comptc.2013.10.023

• Nitrogen fixation
• Reaction mechanism
• Homogeneous catalysis
• Density functional calculations
• Tungsten

DFT calculations have been carried out to check the possibility of reducing dinitrogen to ammonia and hydrazine using [AH](+)[B-H](-) (which can be generated from H-2) in the presence of [N-2-W((NHCH2CH2)(3)N)] 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.

• 出版日期2014-1-1