The effect of oxidation of Al(1 1 1) surface on the catalytic efficiency of decomposition of ammonium perchlorate: A density functional theory study

•The possible elementary reactions of the decomposition of AP on Al (1 1 1) surface were studied by theoretical calculation.•The decomposition reactions of HClO4 and NH3, which formed by AP decomposition, on Al (1 1 1) surface with different oxygen coverage were studied.•The reaction activity of HClO4 on Al (1 1 1) surface was significantly higher than that of NH3.•The 3-fold-coordinated O atoms on Al (1 1 1) surface with low O coverage have obvious negative catalytic effect on NH3 dehydrogenation, while the 3-fold-coordinated O atoms on Al (1 1 1) surface with high O coverage have almost no catalytic effect on NH3 dehydrogenation.•The energy release of decomposition of AP is mainly due to the decomposition of HClO4.