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Computational study of the catalytic effect of platinum on the decomposition of DNT
Author(s) -
Lenz Annika,
Pohl Anna,
Ojamäe Lars,
Persson Petter
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23164
Subject(s) - catalysis , decomposition , platinum , chemistry , nitro , density functional theory , explosive material , trinitrotoluene , quantum chemical , molecule , computational chemistry , photochemistry , organic chemistry , alkyl
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 NO 2 , 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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