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

W Qin and X Guo and JW Xiao and ZH Guan and XP Qiu and FQ Bai, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 110, 430-444 (2024).

DOI: 10.1016/j.ijhydene.2025.02.165

Aluminum hydride (AlH3) 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 AlH3 as an additive in solid propellants, important theoretical studies on AlH3 have been explored. With the advancement of experimental studies, theoretical investigations deepened, primarily concentrating on delineating the stability characteristics of the AlH3 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 AlH3 based on first-principles calculations and molecular dynamics over the past decade, with the aim of providing a reference for future AlH3 research in the energetic material and energy storage field.

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