Comparison of interactions between aluminium hydride oxide surfaces and three energetic plasticizers: DFT calculations
Comparison of interactions between aluminium hydride oxide surfaces and three energetic plasticizers: DFT calculations
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氢化铝表面与三种含能增塑剂之间的相互作用比较：DFT 计算
DOI：
10.1016/j.apsusc.2019.05.211
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发表时间：
2019-09
影响因子：
6.7
通讯作者：
Wang Bao-shan
中科院分区：
文献类型：
--
作者：
Wang Yan-qun;Lu Li-lin;Lai Lu;Wang Bao-shan
采用α-和γ-Al 2 O3模拟AlH 3表面氧化层，研究了双2，2-二硝基丙基缩甲醛（BDNPF）、N-丁基-N-（2-硝氧乙基）亚硝胺（BuNENA）和硝化甘油（NG）3种含能增塑剂与AlH 3表面氧化层相互作用的微观机理.采用全电子双数值基函数（DND）的第一性原理密度泛函理论（DFT）计算。结果表明，三种含能增塑剂均能被AlH 3氧化膜强烈吸附，并释放出大量的热量。此外，含-ONO 2基团的BuNENA和NG在α-Al 2 O3（0001）表面容易发生无势垒分解反应，并自发产生NO2自由基，导致BuNENA和NG分子以及α-Al 2 O3（0001）表面的结构发生显著变化.此外，NG还可以在γ-Al_2O_3（110）表面上进行无势垒分解反应。然而，BuNENA在γ-Al 2 O3（110）表面上不分解，而BDNPF在α-Al 2 O3（0001）或γ-Al 2 O3（110）表面上都不容易分解，因此，它保持相对稳定。结果表明，三种含能增塑剂与AlH 3的相容性顺序为BDNPF > BuNENA > NG。
α- and γ-alumina (α-Al2O3and γ-Al2O3) are used to model the surface oxide layer of AlH3to investigate the micro-mechanism for the interactions of three energetic plasticizers: Bis-2,2-dinitropropyl formal (BDNPF), N-butyl-N-(2-nitroxyethyl) nitramine (BuNENA) and nitroglycerin (NG) with AlH3surface oxidation layers. First principle density functional theory (DFT) calculations with all-electron double numerical basis functions (DND) are employed. It is found that three energetic plasticizers can be strongly adsorbed by the oxide film of AlH3and release a large amount of heat. Moreover, BuNENA and NG containing -ONO2groups easily undergo barrierless decomposition reactions on the α-Al2O3(0001) surface and spontaneously produces NO2radicals, causing significant changes in the structures of BuNENA and NG molecules as well as of the α-Al2O3(0001) surface. Furthermore, NG can also undergo a barrierless decomposition reaction on the γ-Al2O3(110) surface. However, BuNENA does not decompose on the γ-Al2O3(110) surface, and it is not easy for BDNPF to decompose on either α-Al2O3(0001) or γ-Al2O3(110) surfaces; hence, it remains relatively stable. According to these results, it is suggested that the order of compatibility among the three energetic plasticizers with AlH3is BDNPF > BuNENA > NG.
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影响因子：
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