DFT investigation on the adsorption of munition compounds on α-Fe2O3: similarity and differences with α-Al2O3. Issue 27 (3rd July 2018)

• Record Type: Journal Article
• Authors: Jenness, Glen R.; Seiter, Jennifer; Shukla, Manoj K.
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 27(2018)
• Page Start: 18850
• Page End: 18861
• Publication Date: 2018-07-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp02590h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Arid environments have long been a testing and training ground for novel munitions. 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-Fe2 O3 (0001) and α-Al2 O3 (0001) surfaces. Our findings reveal that while α-Fe2 O3 binds the munition compounds more strongly than α-Al2 O3, all four compounds experienced elongation of their nitro (–NO2 ) groups, indicating their susceptibility towards degradation on these surfaces.