First-Principles Investigation of Graphene and Fe2O3 Catalytic Activity for Decomposition of Ammonium Perchlorate DOI
Fan Yang, Jiayun Pei, Haiyan Zhao

et al.

Langmuir, Journal Year: 2022, Volume and Issue: 38(12), P. 3844 - 3851

Published: March 17, 2022

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

Language: Английский

Catalytic Reactivity of Graphene Oxide Stabilized Transition Metal Complexes of Triaminoguanidine on Thermolysis of RDX DOI
Wei He, Jiahao Guo,

Cheng-Kai Cao

et al.

The Journal of Physical Chemistry C, Journal Year: 2018, Volume and Issue: 122(26), P. 14714 - 14724

Published: June 5, 2018

In this paper, the graphene oxide (GO) doped transition metal (Cu, Co, and Ni) complexes of triaminoguanidine (TAG) have been prepared where GO serves as stabilizing agent. The catalytic reactivity stabilized TAG-M (M = Cu, energetic composites on thermolysis 1,3,5-trinitro-1,3,5-triazinane (RDX) has investigated by using DSC/TGA techniques. It found that these materials strong effects decomposition RDX decreasing apparent activation energy. Meantime, would not only stabilize but also enhance thermal stability due to its high conductivity. physical models govern processes were studied, it shown different reaction are accomplished varying metals or in cooperation with GO. complex catalyst, improved stability, represents a unique class catalyst considerable value for combustion safety issue solid propellants.

Language: Английский

Citations

57
Catalytic effect of 2D-layered energetic hybrid crystals on the thermal decomposition of 3-nitro-2,4-dihydro-3H-1,2,4-triazol-5-one (NTO) DOI

Sabrina Hanafi,

Djalal Trache, Wei He

et al.

Thermochimica Acta, Journal Year: 2020, Volume and Issue: 692, P. 178747 - 178747

Published: Aug. 12, 2020

Language: Английский

Citations

47
Valorization of Esparto Grass Cellulosic Derivatives for the Development of Promising Energetic Azidodeoxy Biopolymers: Synthesis, Characterization and Isoconversional Thermal Kinetic Analysis DOI
Ahmed Fouzi Tarchoun, Djalal Trache,

Thomas M. Klapötke

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2022, Volume and Issue: 47(3)

Published: Jan. 7, 2022

Abstract In the frame of developing new high‐energy materials from bioresources, emergent cellulose and microcrystalline functionalized with explosophoric azides were successfully synthesized a prominent alternative esparto grass fibres. The designed insensitive nitrogen‐rich cellulosic biopolymers, namely, azidodeoxy (AEGC) (AEGMCC), displayed outstanding features, such as nitrogen content (w/w) 18.24–18.68 %, density 1.601–1.626 g/cm 3 , thermal decomposition 203–218 °C. Their kinetic triplet was also determined under non‐isothermal DSC conditions employing isonversional integral approaches. Interestingly, apparent activation energy decimal logarithm pre‐exponential factor developed AEGC AEGMCC found to be better than those common nitrocellulose. addition, reaction model examination based on Trache‐Abdelaziz‐Siwani (TAS) approach revealed that produced accurately presented by an autocatalytic Avrami‐Erofeev process. These results established fibres could considered valuable feedstock for synthesis energetic cellulose‐rich polymers potential applications in solid propellant formulations.

Language: Английский

Citations

28
Effect of micro- and nano-CuO on the thermal decomposition kinetics of high-performance aluminized composite solid propellants containing complex metal hydrides DOI Creative Commons

Fateh Chalghoum,

Djalal Trache, Mokhtar Benziane

et al.

FirePhysChem, Journal Year: 2022, Volume and Issue: 2(1), P. 36 - 49

Published: March 1, 2022

In the present work, an attempt has been made to unveil effect of micro- and nano-particles copper oxide (µCuO nCuO) on thermal decomposition composite solid propellants (CSPs) based ammonium perchlorate, hydroxyl terminated polybutadiene binary fuel mixture aluminum lithium tetrahydridoaluminate (AP/HTPB/Al+LiAlH4). The prepared CSPs were analyzed by different analytical techniques. second part study was devoted kinetic modeling process fabricated samples. light obtained results, it concluded that use µCuO nCuO accelerated CSPs. Moreover, incorporation LiAlH4-based propellant increased substantially heat release decreased average activation energy compared baseline reaction mechanisms investigated samples have clearly changed through nano- micro-CuO.

Language: Английский

Citations

27
First-Principles Investigation of Graphene and Fe2O3 Catalytic Activity for Decomposition of Ammonium Perchlorate DOI
Fan Yang, Jiayun Pei, Haiyan Zhao

et al.

Langmuir, Journal Year: 2022, Volume and Issue: 38(12), P. 3844 - 3851

Published: March 17, 2022

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

Language: Английский

Citations

24