Abstract
AbstractThe catalytic decomposition of dinitrotoluene (DNT; 3‐4‐DNT), a by‐product of the explosive trinitrotoluene (trotyl), on a platinum surface is investigated computationally. Reaction paths have been computed for a DNT molecule interacting with a Pt‐cluster under varying temperatures using quantum‐chemical density functional theory. Two possible initiation steps where DNT split either into nitro‐tolyl and NO2, or in nitro‐tolyl‐oxidanyl and NO, are considered. The energy barrier for the catalytic process is found to decrease significantly for the Pt catalyzed reaction compared with the uncatalyzed reaction. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 1852–1858, 2012
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