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

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

Nyckelord

density functional theory

sensors

catalysis

reaction path

half life

TECHNOLOGY

TEKNIKVETENSKAP

half life

reaction path

catalysis

sensors

density functional theory

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)