Periodic DFT study of adsorption of nitroamine molecule on α-Al2O3(0 0 1) surface

► Adsorption of nitroamine on α-Al2O3(0 0 1) surface was investigated by density functional theory method. ► Aluminized explosive of NH2NO2 keeps high reactivity even if the aluminum is oxidized to form a film of the alumina. ► The energies of DOS for N and O atoms of the NH2NO2 molecule match with those of Al atoms, and AlO or AlN bond forms easily at the corresponding energies range. ► The Al atom on the alumina surface binds with the nitro O atom due to the ionicity of Al2O3. ► The adsorption energies are in range of −350.2 to −453.8 kcal mol−1.