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

Lenz, Annika LU ; Pohl, Anna; Ojamae, Lars and Persson, Petter LU (2012) In International Journal of Quantum Chemistry 112(7). p.1852-1858
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
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
half life, reaction path, catalysis, sensors, density functional theory
in
International Journal of Quantum Chemistry
volume
112
issue
7
pages
1852 - 1858
publisher
John Wiley & Sons
external identifiers
  • wos:000300503100011
  • scopus:84857374104
ISSN
0020-7608
DOI
10.1002/qua.23164
language
English
LU publication?
yes
id
866b9de1-c406-408e-ac05-6513464e8b11 (old id 2516992)
date added to LUP
2012-05-08 13:20:39
date last changed
2017-01-01 03:23:11
@article{866b9de1-c406-408e-ac05-6513464e8b11,
  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},
  author       = {Lenz, Annika and Pohl, Anna and Ojamae, Lars and Persson, Petter},
  issn         = {0020-7608},
  keyword      = {half life,reaction path,catalysis,sensors,density functional theory},
  language     = {eng},
  number       = {7},
  pages        = {1852--1858},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {Computational study of the catalytic effect of platinum on the decomposition of DNT},
  url          = {http://dx.doi.org/10.1002/qua.23164},
  volume       = {112},
  year         = {2012},
}