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 3.31 e 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 con?guration is as large as 428.8 kJ/mol, while activation energies of other con?gurations are much smaller, in range of 2.4 to 147.7 kJ/mol.