DFT investigation on the adsorption of munition compounds on α-Fe2O3: similarity and differences with α-Al2O3?

Physical Chemistry Chemical Physics Pub Date: 2018-06-27 DOI: 10.1039/C8CP02590H

Abstract

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.

Graphical abstract: DFT investigation on the adsorption of munition compounds on α-Fe2O3: similarity and differences with α-Al2O3
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