Affiliation:
1. Bond and Band Engineering Group School of Physical Science and Technology Southwest Jiaotong University Chengdu 610031 P. R. China
2. College of Medical Information Engineering Chengdu University of Traditional Chinese Medicine Chengdu 610075 P. R. China
3. State Key Laboratory of Solidification Processing Northwestern Polytechnical University Xi'an 710072 P. R. China
Abstract
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.
Funder
National Natural Science Foundation of China
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials