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

Literature Information

Publication Date 2018-06-27
DOI 10.1039/C8CP02590H
Impact Factor 3.676
Authors

Glen R. Jenness, Jennifer Seiter, Manoj K. Shukla


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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