First-Principles Investigation of Graphene and Fe2O3 Catalytic Activity for Decomposition of Ammonium Perchlorate

The employment of catalysts is an effective way to improve ammonium perchlorate (AP) decomposition performance during the combustion of composite solid propellants. Understanding the micromechanism of catalysts at the atomic level, which is hard to be observed by experiments, can help attain more excellent decomposition properties of AP. In this study, first-principles simulations based on density functional theory were used to explore the effect of the graphene catalyst and iron oxide (Fe2O3) catalyst on AP decomposition. Considering the transfer of a H atom during AP decomposition, the most stable adsorption sites for aforementioned catalysts were found: the top of the C atom of the graphene surface with the adsorption energy of -0.378 eV and the top of the Fe atom of the Fe2O3 surface with the adsorption energy of -1.596 eV. On the basis of adsorption results, our transition state calculations indicate that, in comparison to control groups, graphene and Fe2O3 can reduce the activation energy barrier by similar to 19 and similar to 37%, respectively, to promote AP decomposition with a transfer process of a H atom on the catalyst surface. Our calculations provide a way for explaining the micromechanism of the catalytic activity of graphene and Fe2O3 nanocomposites in AP decomposition and guide experimental applications of graphene and Fe2O3 for catalytic reactions.