Dehydrogenation of N2HX (X=2-4) by nitrogen atoms: thermochemical and kinetics

Dehydrogenation of N2HX (X=2-4) by nitrogen atoms: thermochemical and kinetics

Thermochemical and kinetics of sequential hydrogen abstraction reactions from hydrazine by nitrogen atoms were studied. The dehydrogenation was divided in three steps, N2H4 + N, N2H3 + N, and N2H2 + N. The thermal rate constants were calculated within the framework of canonical variational theory, w...

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Veröffentlicht in:The Journal of chemical physics 2013-11, Vol.139 (19), p.194301-194301
Hauptverfasser: Spada, Rene Felipe Keidel, Ferrão, Luiz Fernando de Araujo, Roberto-Neto, Orlando, Machado, Francisco Bolivar Correto
Format: Artikel
Sprache:eng
Schlagworte:
Curvature
Dehydrogenation
Hydrazines
Hydrogen storage
Mathematical analysis
Nitrogen atoms
Physics
Rate constants
Reaction kinetics
Thermochemical properties
Tunnelling
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Zusammenfassung:Thermochemical and kinetics of sequential hydrogen abstraction reactions from hydrazine by nitrogen atoms were studied. The dehydrogenation was divided in three steps, N2H4 + N, N2H3 + N, and N2H2 + N. The thermal rate constants were calculated within the framework of canonical variational theory, with zero and small curvature multidimensional tunnelling corrections. The reaction paths were computed with the BB1K/aug-cc-pVTZ method and the thermochemical properties were improved with the CCSD(T)/CBS//BB1K/aug-cc-pVTZ approach. The first dehydrogenation step presents the lowest rate constants, equal to 1.22 × 10(-20) cm(3) molecule(-1) s(-1) at 298 K.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4830099