Computational study of the catalytic effect of platinum on the decomposition of DNT
(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:
https://lup.lub.lu.se/record/2516992
- author
- Lenz, Annika LU ; Pohl, Anna ; Ojamae, Lars and Persson, Petter LU
- organization
- publishing date
- 2012
- 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 Inc.
- external identifiers
-
- wos:000300503100011
- scopus:84857374104
- ISSN
- 0020-7608
- DOI
- 10.1002/qua.23164
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- 866b9de1-c406-408e-ac05-6513464e8b11 (old id 2516992)
- date added to LUP
- 2016-04-01 10:13:16
- date last changed
- 2022-01-25 20:59:36
@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}}, keywords = {{half life; reaction path; catalysis; sensors; density functional theory}}, language = {{eng}}, number = {{7}}, pages = {{1852--1858}}, publisher = {{John Wiley & Sons Inc.}}, 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}}, doi = {{10.1002/qua.23164}}, volume = {{112}}, year = {{2012}}, }