Abstract
We studied the role of F0 centers at a MgO surface in decomposition of energetic nitro compounds which is critically important for the control of chemical explosion reactions in these materials as well as for their recycling. We found that the first step of the molecular decomposition is initiated by an electron charge transferring from one of the F0 centers at the surface to the NO2 group of the energetic molecule which results in the cleavage of one of the NO bonds. The O atom released from the nitro molecule goes to the oxygen vacancy thus liquidating the vacancy defect. The process of oxygen trapping in the F0 center is highly exothermic, with a significant energy release. The released energy is sufficient to break other molecular bonds thus facilitating a further decomposition of the energetic molecules and propagating the decomposition reaction. This decomposition initiation mechanism is significantly different from decomposition in gas phase or solid state for all three considered nitro energetic molecules. In particular, the activation barriers for NO cleavage are much lower than activation barriers of the first step of decomposition reactions in gas phase or solid state (molecular crystals) for all three nitro materials.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call