Insight into the precise catalytic mechanism of CuO on the decomposition and combustion of core–shell Al@AP particles

Burning rate modulation is a crucial but challenging technology for designing solid propellants. The core–shell structured Al@AP and Al@AP/CuO were prepared and their thermal reaction properties were investigated at different pressures. The precise catalytic mechanism of doped CuO in oxidizer and the key reason for its burning rate modulating effect on solid propellants were elucidated by combining DFT calculations. The *NH 4 ClO 4 on the CuO (1 1 1) surface is more likely to undergo a dehydrogenation reaction first. The large difference in activation energy between *NH 4 ClO 4 →*NH 3 +*ClO 4 +*H and *NH 4 ClO 4 → NH 3 + HClO 4 explains the reasons that CuO can reduce the ignition delay of the Al@AP. CuO promotes the decomposition of the AP@Al at the low- and high-temperature decomposition (LTD and HTD) stage. For the Al@AP-CuO, the temperature of the high-temperature decomposition peak (THTD) does not shift to the lower temperature range with increasing pressure. These results are responsible for a reduction of pressure exponent in the presence of minor CuO as reported in the literature. CuO can facilitate the transformation process *NH 3 →*NH 2 on the CuO (1 1 1) surface at low-temperature and low-pressure conditions. However, at high-temperature and high-pressure conditions, it can inhibit the reaction *NH 2 →*NH→*N, so the burning rate of solid propellants can be controlled.