Ionization-enhanced decomposition of 2,4,6-trinitrotoluene (TNT) molecules |
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Authors: | Wang Bin Wright David Cliffel David Haglund Richard Pantelides Sokrates T |
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Institution: | Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA. bin.wang@vanderbilt.edu |
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Abstract: | The unimolecular decomposition reaction of TNT can in principle be used to design ways to either detect or remove TNT from the environment. Here, we report the results of a density functional theory study of possible ways to lower the reaction barrier for this decomposition process by ionization, so that decomposition and/or detection can occur at room temperature. We find that ionizing TNT lowers the reaction barrier for the initial step of this decomposition. We further show that a similar effect can occur if a positive moiety is bound to the TNT molecule. The positive charge produces a pronounced electron redistribution and dipole formation in TNT with minimal charge transfer from TNT to the positive moiety. |
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