| Autor: |
Jenness GR; Environmental Laboratory, US Army Engineer Research and Development Center, 3909 Halls Ferry Road, Vicksburg, Mississippi 39180, USA. Glen.R.Jenness@usace.army.mil Manoj.K.Shukla@usace.army.mil., Seiter J, Shukla MK |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2018 Jul 11; Vol. 20 (27), pp. 18850-18861. |
| DOI: |
10.1039/c8cp02590h |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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