Initial Decomposition Mechanism of H2O2 at High Temperature and Pressure

In recent years, H 2 O 2 as an excellent rocket propellant has been widely studied. Herein, the initial decomposition mechanism of H 2 O 2 is studied in detail by molecular dynamics simulation based on density functional theory. It is found that when the energy input to H 2 O 2 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 H 2 O and HO 2 .