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

Abstract

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 ∼19 and ∼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.

Different Doping of VSe2 Monolayers as Adsorbent and Gas Sensing Material for Scavenging and Detecting SF6 Decomposed Species

“…The projected augmented wave (PAW) in density functional theory (DFT) is the main method of this work, and it is completed by the code in Vienna ab initio simulation package (VASP). − The exchange–correlation functional is particularly important in predicting material properties, and the Perdew–Burke–Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) is used in this work. , The convergence criterion for the Hermann–Feynman force is 0.01 eV/Å. van der Waals effect and D2-Grimme correction (DFT-D2) are considered, which are used to better describe long-range forces .…”

Influence of BaZnCuO3 and BaZnCuO3/rGO on the thermal decomposition of AP and NTO

“…[13][14][15][16] Use of metal oxides-reduced graphene oxide (r GO) or other carbon-based materials were known to improve the heat released during the decomposition of these high energetic materials as well as further reducing the decomposition temperature. 17,18 This additional feature of metal oxides containing r GO could be assigned to r GO's large surface support for various redox processes occurring during the decomposition.…”

Preparation of a Chitosan-Lead Composite Carbon Aerogel and Its Catalytic Thermal Decomposition Performance on Ammonium Perchlorate

“…Ammonium perchlorate (AP) is an important oxidizer for energy-containing materials and is the most effective oxidizer among composite solid propellants. − Therefore, improving the combustion performance and thermal decomposition performance of rocket power systems is essential. However, pure AP has a high decomposition temperature and an insufficient combustion process, which affect its combustion efficiency and performance.…”