Thermochemical and kinetic investigation of the hydrazine borane as an alternative to hydrazine: The N2H4BH3+H reactional system

被引：0

作者：

Rodrigues, Augusto R. ^{[1
]}

Belcher, Lachlan T. ^{[1
]}

Spada, Rene F. K. ^{[1
]}

机构：

[1] Inst Tecnol Aeronaut, Dept Fis, Sao Jose Campos, BR-12228900 Sao Paulo, SP, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 828卷

基金：

巴西圣保罗研究基金会;

关键词：

Hydrazine borane; Ab initio; DFT; Transition state theory; HYDROGEN GENERATION; DEHYDROGENATION; PROGRAM;

D O I：

10.1016/j.cplett.2023.140731

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The properties of hydrazine borane (N2H4BH3) were studied to assess its potential as an alternative fuel for use in space missions. The reactions of N2H4BH3 with atomic hydrogen were explored through three different elementary steps, and the thermochemical properties were determined using ab initio methods and density functional theory. The hydrogen abstraction from the borane group had the lowest adiabatic barrier height and all reactions were exothermic. The rate coefficient for hydrogen abstraction from the borane group was 1.4x 10-13 cm3 molecule-1 s-1at 350 K, and N2H4BH3 was found to have better kinetic stability than hydrazine at intermediate and low temperatures.

引用

页数：8

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