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-tol