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Computational study of the catalytic effect of platinum on the decomposition of DNT
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Swedish Defence Research Agency.
Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-5341-2637
Lund University.
2012 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 112, no 7, 1852-1858 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Wiley-Blackwell , 2012. Vol. 112, no 7, 1852-1858 p.
Keyword [en]
density functional theory, sensors, catalysis, reaction path, half life
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-76183DOI: 10.1002/qua.23164ISI: 000300503100011OAI: oai:DiVA.org:liu-76183DiVA: diva2:513216
Available from: 2012-03-31 Created: 2012-03-30 Last updated: 2017-12-07

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Lenz, AnnikaOjamäe, Lars

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