Initial Decomposition Mechanism of H₂O₂ at High Temperature and Pressure

In recent years, H₂O₂ as an excellent rocket propellant has been widely studied. Herein, the initial decomposition mechanism of H₂O₂ is studied in detail by molecular dynamics simulation based on density functional theory. It is found that when the energy input to H₂O₂ is low, the mechanism of intermolecular hydrogen transfer is dominant. With the increase of input energy, the breaking of O–O becomes the first step of the initial reaction, H–O fracture becomes the second step, and finally the transfer of hydrogen to produce H₂O and HO₂.