Computational study of the catalytic effect of platinum on the decomposition of DNT

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Abstract

The 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. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 18521858, 2012

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Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Atom and Molecular Physics and Optics

Keywords

  • half life, reaction path, catalysis, sensors, density functional theory
Original languageEnglish
Pages (from-to)1852-1858
JournalInternational Journal of Quantum Chemistry
Volume112
Issue number7
Publication statusPublished - 2012
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)