Decomposition Reaction Mechanism of Ammonium Perchlorate on N-Doped Graphene Surfaces: A Density Functional Theory Study

The detailed decomposition pathway of ammonium perchlorate (AP) is important for the design of solid propellants containing AP. In this paper, the possible decomposition reactions of AP upon nitrogen-doped graphene (N-Gr) as a catalyst are investigated via density functional theory. The reaction pathways of HClO4 and NH3 on the N-Gr surface are explored. The decomposition reaction path of the HClO4 molecule on the N-Gr is HClO4 → ClO3− → ClO2− → ClO− → Cl−. The rate-determining step of the process is the Cl-O bond-breaking reaction of ClO2− anions, and the activation energy of the reaction is 0.849 eV. The oxidation of the N-Gr surface promotes the decomposition of both HClO4 and NH3. The OH groups produced during the decomposition process can promote the adsorption and decomposition of NH3. This work provides new insights into the decomposition of AP on N-Gr at the molecular level.