A Simulation Investigation on the Free Radical Decomposition Mechanism of Hydrogen Peroxide

Abstract

Hydrogen peroxide (H₂O₂) is an important green inorganic chemical product used widely in pulp bleaching. But H₂O₂ often leads to dangerous explosion accidents in the production and transportation process. In this paper, the Density function theory (DFT) B3LYP method was used to simulate the free radical decomposition mechanism of H₂O₂ at the level of 6-31G(d) basis sets. Geometries of the stationary points were completely optimized. The transition states were validated by the internal reaction coordinate (IRC) calculations. And the reaction energy was found to be -100.65 kJ/mol which is very close to the experimental value.