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Computational study...
Computational study of the catalytic effect of platinum on the decomposition of DNT
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- Lenz, Annika (author)
- Lund University,Lunds universitet,Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Pohl, Anna (author)
- Swedish Defence Research Agency
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- Ojamäe, Lars (author)
- Linköpings universitet,Fysikalisk Kemi,Tekniska högskolan
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- Persson, Petter (author)
- Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2011-06-28
- 2012
- English.
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In: International Journal of Quantum Chemistry. - : Wiley-Blackwell. - 0020-7608 .- 1097-461X. ; 112:7, s. 1852-1858
- Related links:
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http://dx.doi.org/10...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://lup.lub.lu.s...
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Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- density functional theory
- sensors
- catalysis
- reaction path
- half life
- TECHNOLOGY
- TEKNIKVETENSKAP
- half life
- reaction path
- catalysis
- sensors
- density functional theory
Publication and Content Type
- ref (subject category)
- art (subject category)
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