Arid environments have long been a testing and training ground for novel munitions. However, these activities leave behind unknown quantities of munition residues with unknown impact on local flora and fauna. In particular, arid soil contains Lewis acidic metal oxides which bind and catalyze the electron rich substituent groups commonly found in munition compounds, although the exact mechanisms are poorly understood. The current study remedies this lack of knowledge by utilizing density functional theory (DFT) to explore various orientations of four important munition compounds on the α-Fe₂O₃(0001) and α-Al₂O₃(0001) surfaces. Our findings reveal that while α-Fe₂O₃ binds the munition compounds more strongly than α-Al₂O₃, all four compounds experienced elongation of their nitro (–NO₂) groups, indicating their susceptibility towards degradation on these surfaces.

中文翻译：

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对弹药化合物的吸附DFT调查的α-Fe ₂ ö ₃：相似性和差异用的α-Al ₂ ö ₃ †

长期以来，干旱环境一直是新型弹药的测试和训练场。但是，这些活动留下了数量不明的弹药残渣，对当地动植物群的影响未知。特别是，干旱的土壤含有路易斯酸性金属氧化物，它们结合并催化弹药化合物中常见的富电子取代基，尽管其确切机理尚不清楚。目前的研究补救这种知识的缺乏通过利用密度泛函理论（DFT），探讨的α-Fe上的四个重要弹药化合物的各种方位₂ ö ₃（0001）和的α-Al ₂ ö ₃（0001）的表面。我们的研究结果表明，虽然的α-Fe ₂ Ø ₃结合弹药化合物更强烈的α-Al ₂ ö ₃，所有四种化合物经历了硝基的伸长率（-NO ₂）基团，表示它们对这些表面上降解的易感性。