Functionalization of N2 to NH3 via direct N ≡ N bond cleavage using M(III)(NMe2)3 (M=W/Mo): A theoretical study
Sambath Baskaran Perumal Balu Chinnappan Sivasankar
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Atmospheric N2 can be cleaved directly to yield metal-nitride (before proceeding to the functionalization of N$_\alpha$ of coordinated N2) and subsequently functionalized to ammonia using M(III)(NMe2)3 (M = W/Mo) as a catalyst, and suitable proton and electron sources. The calculated energies of thermodynamic and kinetic states of the various intermediates and transition states in the reaction coordinate to yield ammonia confirmed the viability of the proposed reaction pathway. Rationale of different pathways have been examined and discussed in detail. Changes in the structural features of the catalyst and some important intermediates and transition states have also been examined.
Sambath Baskaran1 Perumal Balu1 Chinnappan Sivasankar1
Volume 135, 2023
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