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 inter...

Full description

Saved in:
Bibliographic Details
Published in:physica status solidi (b) 2024-02, Vol.261 (2), p.n/a
Main Authors: Zheng, Wei, Hong, Dan, Liu, Fu-Sheng, Liu, Zheng-Tang, Liu, Qi-Jun
Format: Article
Language:English
Subjects:
ab initio molecular dynamics
H2O2
initial decomposition mechanisms
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. The initial reaction mechanism of H2O2 is different with different stimulus intensities, which is reflected by molecular dynamics simulation.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.202300362