Computational study of the catalytic effect of platinum on the decomposition of DNT
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
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.
density functional theory, sensors, catalysis, reaction path, half life
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-76183DOI: 10.1002/qua.23164ISI: 000300503100011OAI: oai:DiVA.org:liu-76183DiVA: diva2:513216