Recent progress in model and dynamics research and its promotion to material development of energetic AlH3

Aluminum hydride (AlH 3 ) is a well-known hydrogen storage material and a promising energetic compound that plays a crucial role in solid propellant technology. It not only enhances the specific impulse of rocket engines but also helps reduce nozzle erosion. To better understand the benefits of AlH 3 as an additive in solid propellants, important theoretical studies on AlH 3 have been explored. With the advancement of experimental studies, theoretical investigations deepened, primarily concentrating on delineating the stability characteristics of the AlH 3 system, as well as the thermal decomposition and oxidation processes which exert a considerable influence on its stability. In conclusion, this paper reviews the theoretical studies on the electronic structure, stability, thermal decomposition and oxidation of AlH 3 based on first-principles calculations and molecular dynamics over the past decade, with the aim of providing a reference for future AlH 3 research in the energetic material and energy storage field. • The theoretical progress of research on energy materials (AlH 3 ) is summarized. • Stability and thermal decomposition of AlH 3 depicted by molecular dynamics simulation. • Summarizes the applicability of different theory methods to AlH 3 property studies. • Depicts the benefits of modelling and molecular dynamics simulations for AlH 3 studies.