Adsorption and Decomposition Mechanism of 1,1‐Diamino‐2,2‐dinitroethylene on Al(111) Surface by Periodic DFT Calculations

Abstract

The adsorption of 1,1-diamino-2,2-dinitroethylene (FOX-7) molecule on the Al(111) surface was investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employ a supercell (4×4×2) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between oxygen and aluminum atoms induce the N-O bond breaking of the FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the Al surface. The largest adsorption energy is -940.5 kJ/mol. Most of charge transfer is 3.31e from the Al surface to the fragment of FOX-7 molecule. We also investigated the adsorption and decomposition mechanism of FOX-7 molecule on the Al(111) surface. The activation energy for the dissociation steps of P2 configuration is as large as 428.8 kJ/mol, while activation energies of other configurations are much smaller, in range of 2.4 to 147.7 kJ/mol.

Influence of Al and Al2O3 Nanoparticles on the Thermal Decay of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations

“…They found that the adsorption of the RDX molecules on the Al surface leads to a configurational transformation from “AAE” to “AAA”, and the obtained Al-RDX infrared and vibration spectra are in good agreement with experimental observations. Ju et al. − conducted a series of DFT calculations on the adsorption, decomposition, and reaction of common EMs on the Al(111) surface and obtained the related adsorption energy and activation energy. Zhou et al investigated the adsorption and initial decomposition path of a TNT molecule on the Al(111) surface and obtained the adsorption energy as well as the maximum charge transfer between nanofragments and Al.…”

Interaction of 1,1-Diamino-2,2-Dinitroethylene with Aluminum and Gallium Admixture - DFT Treatment

“…Some aluminized FOX-7 compositions were reported [30,31]. Also some molecular orbital calculations were reported on aluminized FOX-7 [32][33][34][35].…”

Interaction of 1,1-Diamino-2,2-Dinitroethylene and Gallium - DFT Treatment

“…Some aluminized FOX-7 compositions were reported [30,31]. Also some molecular orbital calculations were reported on aluminized FOX-7 [32][33][34][35][36].…”