Decomposition Mechanism Research Articles

Thermal behaviors and Decomposition Mechanism of PNIMMO with CL-20

To investigate the thermal decomposition mechanism between Poly(3-nitratomethyl-3- methyloxetane) (PNIMMO) and 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurtzitane (CL-20), the thermal decomposition of PNIMMO, CL-20 and PNIMMO+CL-20 mixture under different conditions was studied using differential scanning calorimetry (DSC), thermogravimetric-differential scanning calorimetry-mass spectra-fourier transform infrared spectrometer (TG-DSC-MS/FTIR) and in-situ FTIR experiments. As a result, the exothermic peak temperature of the PNIMMO+CL-20 mixture shifts to lower values under both closed and open circumstances compared to CL-20. Different kinetic parameters and models were obtained for the three decomposition steps in the mixture. The first step follows the random chain scission model (L2) at α<0.5, and the phase boundary controlled reaction model (R3) at α>0.5. The second/third step is between the random chain scission model (L2) and the first-order reaction model (F1) at α<0.5, and conforms to the first-order reaction model (F1) at α>0.5. Thus, the decomposition of PNIMMO controls the initial speed, while the removal of the nitro group in CL-20 controls the later step. Combined with the analysis of gas products and condensed phase, PNIMMO speeds up the N—NO2 bond breaking in CL-20 but doesn’t alter its initial breakdown route.

Encapsulation of ferrocenes in microporous ZIF-67 channels for boosting their anti-migration tendency and catalytic activity in ammonium perchlorate thermal decomposition

The enhancement of the anti-migration performance of ferrocene-based burning rate catalysts (BRCs) and their catalytic influence on ammonium perchlorate (AP) combustion in composite solid propellants through the confinement effect is acknowledged as an effective strategy. In this investigation, FcR@ZIF-67 nanocomposites were fabricated by introducing commercial ferrocenes (FcR = Cat, NBF, TBF, and NOF) into microporous ZIF-67 nanochannels. In the catalysis performance evaluations, the Cat@ZIF-67 exhibited prominent combustion catalytic efficiency on AP thermal decomposition by advancing the AP pyrolysis temperature peak by 111.4 °C and increasing its release heat by 2.3 times. Moreover, the anti-migration tests demonstrated that FcR@ZIF-67 composites remain predominantly immobile during prolonged storage at 50° C. The investigation results of in-situ solid FTIR, TG-FTIR-MS, and theoretical calculations for the AP thermal degeneration with Cat@ZIF-67 as a promoter, indicated that, in the oxygen-rich environment of AP, the thermal disintegration of Cat@ZIF-67 creates a Fe2O3-Co3O4 heterostructure that facilitated the generation of reactive oxygen species. This, in turn, accelerated the pyrolysis of AP and formed more thermodynamically stable gaseous products, advancing its exothermic degradation temperature and increasing its release heat. Based on these discoveries, a hypothetical catalytic mechanism for the thermal decomposition of AP is proposed.

Effects of Ti and N Contents on the Characteristic Evolution and Thermal Stability of MC Carbonitrides Holding at 1250 °C in H13 Die Steel

The evolution of MC-type primary carbonitrides (M=V, Ti, Mo; C=C, N) in terms of morphology, quantity, size and composition was systematically investigated in commercial H13 die steels with different Ti and N contents during thermal holding at 1250 °C for 5 h to 15 h. Results showed that the mean size and quantity of carbonitrides in the four samples had decreased during thermal holding. However, the mean size and quantity of MC carbonitrides had increased with increasing Ti contents when held at 1250 °C while the addition of N increased the quantity but decreased the sizes of the stable MC carbonitrides. It was concluded that the compact carbonitrides could be decomposed and changed into a fishnet structure when held at 1250 °C, especially in samples #1 and #2 containing lower Ti and N contents. The decomposition mechanism was illustrated considering the changes in Ti and Fe elements in carbonitrides. On the basis of the thermodynamic model, the thermal stability of (Tix,V1−x)(Cy,N1−y), with a larger x value, in samples #3 and #4 containing more Ti and N contents was generally higher than those in samples #1 and #2. To control the Ti-containing MC carbonitrides, the low Ti and N contents and high holding temperature should be taken into consideration.

The Conversion and Degradation of Sulphaguanidine under UV and Electron Beam Irradiation Using Fluorescence.

The work presents a spectral-luminescent study of the sulfaguanidine transformation in water under a pulsed e-beam and UV irradiation of an UVb-04 bactericidal mercury lamp (from 180 to 275nm), KrCl (222nm), XeBr (282nm) and XeCl (308nm) excilamps. Fluorescent decay curves have been used in our analysis of the sulfaguanidine decomposition. The conversion of antibiotic under e-beam irradiation for up to 1min was more than 80%, compared with UV radiation: UVb-04-26%, XeBr - 20%. KrCl and XeCl - about 10%. At the end of 64min of irradiation with UVb-04 and XeBr lamps, the conversion was 99%. During irradiation with these lamps, sulfaguanidine almost completely decomposed and passed into the final fluorescent photoproducts. After e-beam irradiated at the end of 13min the decrease in sulfaguanidine was 93%. At the same time, the formation of sulfaguanidine transformation products was minimal compared to UV irradiation. The effect of UV irradiation and a powerful e-beam on the decomposition mechanisms of sulfaguanidine are significantly different, which is manifested in various changes in the absorption and fluorescence spectra.

Initial Decomposition Mechanism of NH3OH+N5- Crystal under Thermal and Shock Loading: A First-Principles Study.

NH3OH+N5- is a novel energetic material (EM) which has attracted much interest for its promising performances, including high energy density, high density, low sensitivity, and low toxicity. In this study, the initial decomposition mechanism of NH3OH+N5- crystal was investigated under thermal and shock loading by molecular dynamics simulation. First, programmed heating and constant temperature simulations were carried out by molecular dynamics simulation on the basis of density functional theory (DFT-MD). Results indicated that the initial decomposition reactions of NH3OH+N5- could be described by three reactions: proton transfer, ring-opening reaction, and cation decomposition and recombination, and three pathways of ring-opening reaction were found, including the ring-opening of N5-, HN5, and H2N6. The first two reactions are the main pathways that produce N2 molecules. Furthermore, we carried out DFT-MD simulations to study the shock decomposition behaviors of NH3OH+N5-, and three initial steps were proposed: N5-, HN5, and N6 ring-opening. The fewer N5- and HN5 ring-opening reactions were found during the shock simulation, accompanied by a significant change in the N5- bond angle. What's more, the transition states of decomposition reactions were investigated through quantum chemical calculations. The results revealed that the proton transfer reaction exhibits lower activation barriers compared to ring-opening reactions, and proton transfer would accelerate ring-opening reactions. In addition, the ring-opening reaction is the main energy-releasing reaction in the early stages of the decomposition. This work could promote the comprehension of the decomposition mechanism and energy release regularity of N5- ions.

Theoretical study on the effect of oxidation states of phosphorus flame retardants on their mode of action

Polymers are ubiquitous and find applications in various facets of daily life and industrial production. However, the fire incidents induced by polymers jeopardize the safety of human life and property. Improving the fire resistance of polymeric materials through halogen-free flame retardants has become a prominent direction guided by the regulatory framework. In this paper, the decomposition pathways and mechanisms of five phosphorus-containing flame retardants, PPh3, DPPO, PDPP, TPPO and TPP, were investigated. The reaction pathways primarily encompassed the generation of PO, PO2, PO3, PO4, phenyl, and phenoxy radicals. Through a comprehensive analysis of the dissociation energies of P-C, P-O, and CO bonds under diverse chemical environments, phenoxy radicals was the principal decomposition products, with the cleavage of P-O bonds being the predominant choice. Increasing phosphorus oxidation states favors the accumulation of a carbon layer, tending to retard flame propagation through condensed-phase mechanisms. Phosphorus oxidation states primarily facilitated secondary dissociation reactions. The presence of oxygen favored the cleavage of P-C bonds, offering diverse flame retardant mechanisms that concurrently mitigated flame spread. This work provided an in-depth exploration of the flame retardant mechanisms of phosphorus-containing agents and summarized the impact of phosphorus oxidation states on flame retardants.

Thermal stability and decomposition mechanism of Mo2AlB2 in argon atmosphere

Mo2AlB2 is a new and metastable phase in the MAB phase family. The lamellar Mo2AlB2 compound is considered to be an optimal candidate for preparing 2D MoB nanosheets. However, studies have less focused on its thermostability as compared with other MAB phases. In this work, the thermal stability of Mo2AlB2 was studied under Ar atmosphere to understand its limited applications. The results showed that Mo2AlB2 slowly decomposed at above 800 °C, but completely decomposed into MoB and Al at 1100 °C for only 0.5 h. Based on the experimental results and density functional theory calculations, the decomposition mechanism of Mo2AlB2 phase was analyzed.

Reaction mechanism of decomposition of phosphine-bridged Pd(I)-Pd(I) dimers into Pd(II) monomers by molecular iodine

Mechanistic studies on decomposition of Pd(I)-Pd(I) dimers via Pd(II)-Pd(II) intermediates into Pd(II) monomers were performed by the reaction of [Pd2I2(dppm)2] (1) (dppm = bis(diphenylphosphino)methane) and [Pd2(p3)2](BF4)2 (2) (p3 = bis(diphenylphosphinoethyl)phenylphosphine) with molecular iodine, where dppm and p3 are bridging “short-bite” bidentate and “regular-bite” tridentate phosphine ligands, respectively. It was previously reported that the decomposition rate constant for the Pd(II)-Pd(II) intermediate of 1, [Pd2I4(dppm)2], to give the monomeric [PdI2(dppm)] was independent of the I2 concentration under the pseudo-first-order conditions with excess I2. On the other hand, we have found that the decomposition was retarded by an addition of I2, which reduces the nucleophilicity and donating ability of the iodido ligand by association of I2 to give the I-–I2 interaction. The activation parameters of the decomposition with a large negative ΔS‡ value similar to substitution reactions of usual four-coordinate squarer-planar palladium(II) complexes suggested the associative intramolecular substitution mechanism. The oxidation of 2 to the Pd(II)-Pd(II) intermediate, [Pd2I2(p3)2]2+, and its decomposition into the monomeric [PdI(p3)]+ by I2 were also investigated kinetically and both reactions were also retarded with an increase in the I2 concentration. From the activation parameters of the intramolecular decomposition, it was indicated that the associative character was reduced because of breakdown of the sterically restricted framework. Such different properties in solution of 1 and 2 were applied complementarily to Heck-type C–C coupling reaction and dehalogenation reaction of aryl halide, respectively.

Magnetically Actuated Trigger Transient Soft Actuators Comprising On-Demand Photo-Initiated and Thermo-Degradable Polypropylene Carbonate-Photo-Acid Generator.

Lifetime-reconfigurable soft robots have emerged as a new class of robots, emphasizing the unmet needs of futuristic sustainability and security. Trigger-transient materials that can both actuate and degrade on-demand are crucial for achieving life-reconfigurable soft robots. Here, we propose the use of transient and magnetically actuating materials that can decompose under ultraviolet light and heat, achieved by adding photo-acid generator (PAG) and magnetic particles (Sr-ferrite) to poly(propylene carbonate) (PPC). Chemical and thermal analyses reveal that the mechanism of PPC-PAG decomposition occurs through PPC backbone cleavage by the photo-induced acid. The self-assembled monolayer (SAM) encapsulation of Sr-ferrite preventing the interaction with the PAG allowed the transience of magnetic soft actuators. We demonstrate remotely controllable and degradable magnetic soft kirigami actuators using blocks with various magnetized directions. This study proposes novel approaches for fabricating lifetime-configurable magnetic soft actuators applicable to diverse environments and applications, such as enclosed/sealed spaces and security/military devices.

Pyrolysis of natural rubber–cellulose composites: isoconversional kinetic analysis based on thermogravimetric data

Despite the current growing interest in rubber composites with natural organic fillers, there is a lack of kinetic analyses that describe the decomposition of these materials during pyrolysis. For this reason, the main objective of this study was the kinetic analysis and determination of formal kinetic parameters for the pyrolytic decomposition of NR–CEL composites with different cellulose content (0, 30, 45, and 55 phr). Thermogravimetric measurements were made at heating rates of 2, 4, 6, 8, 10, and 20 °C min–1 in the temperature range of 20–600 °C. First, Friedman and KAS model-free methods were applied. Therefore, model-based methods and the model-fitting procedure were used to find the optimal multi-step kinetic model. The proposed final model consists of two parallel processes, which are kinetically independent: A → B → C and D → E → F. For each step, a kinetic triplet was calculated: the apparent activation energy, the pre-exponential factor, and the kinetic parameters of the extended empirical Prout–Tompkins model. The master plots method was used to determine the kinetic decomposition mechanism of the individual steps. It was found that step A → B has the shape of an nth-order model, step B → C mainly follows the diffusion model, the mechanism of step D → E transfers from a random scission kinetics model to an nth-order model with an increasing amount of CEL, and step E → F obeys the chain scission mechanism.

Mechanistic exploration of polytetrafluoroethylene thermal plasma gasification through multiscale simulation coupled with experimental validation

The ever-growing quantities of persistent Polytetrafluoroethylene (PTFE) wastes, along with consequential ecological and human health concerns, stimulate the need for alternative PTFE disposal method. The central research challenge lies in elucidating the decomposition mechanism of PTFE during high-temperature waste treatment. Here, we propose the PTFE microscopic thermal decomposition pathways by integrating plasma gasification experiments with multi-scale simulations strategies. Molecular dynamic simulations reveal a pyrolysis—oxidation & chain-shortening—deep defluorination (POCD) degradation pathway in an oxygen atmosphere, and an F abstraction—hydrolysis—deep defluorination (FHD) pathway in a steam atmosphere. Density functional theory computations demonstrate the vital roles of 1O2 and ·H radicals in the scission of PTFE carbon skeleton, validating the proposed pathways. Experimental results confirm the simulation results and show that up to 80.12% of gaseous fluorine can be recovered through plasma gasification within 5 min, under the optimized operating conditions determined through response surface methodology.

Pyrolytic characteristics of abutilon stalk waste using TG-FTIR, Py-GC/MS, and artificial neural networks: Kinetics, thermodynamics, and gaseous products distribution

The physicochemical properties of abutilon stalk (ABUS) were investigated to assess its suitability for pyrolytic conversion into bioenergy and bio-based chemicals based on kinetic triplet state, thermodynamic parameters, decomposition mechanisms and product distributions. The pyrolysis behavior of ABUS was studied using a thermogravimetric analyzer at five heating rates in a nitrogen atmosphere. The Gaussian deconvolution function indicated that the pyrolysis process of ABUS can be successfully modeled as four parallel devolatilization events (R2 > 0.99), divided into the devolatilization of pseudo drying (PO-D), hemicellulose (PO-H), cellulose (PO-C), and lignin (PO-L), respectively. The average apparent activation energies were 34.89 kJ/mol for PO-D, 163.02 kJ/mol for PO-H, 169.55 kJ/mol for PO-C, and 107.51 kJ/mol for PO-L using four model-free methods (Ozawa-Flynn-Wall, Kissinger-Akahira-Sunose, Starink, and Tang). The pyrolysis process was accurately predicted using diffusional, power law, geometrical contraction, and order-based reaction mechanism models. Thermal degradation process for each devolatilization event was successfully reconstructed using combined kinetics (R2 > 0.96), providing a useful theoretical basis and mathematical model for predicting the pyrolysis behavior of ABUS. The volatile products produced by ABUS pyrolysis were characterized using an integrated TGA-FTIR and Py-GC/MS system, confirming the proportion of high-energy compounds (benzenes, phenols, ketones, alcohols, aldehydes, acids, esters, hydrocarbons and their derivatives, N-heterocyclic substances, and N-containing compounds) and gas emission levels (CO > CH4 > C-O > H2O > CO2 > CO > C-O(H) > HCN > NH3 > SO2). Artificial neural network (ANN) was used to predict the pyrolysis behaviors of ABUS, and the best ANN model was ANN (5 *11 *1) with high R2 of 0.99998. Based on the kinetics, thermodynamics, and gaseous products distribution, ABUS has great application potential as raw material for bioenergy production.

Oxygen functionalized carbon obtained from pyrolysis of heterocyclic compounds with their decomposition mechanism

In this study, two heterocyclic compounds, 2,2-dimethyl-1,3-dioxane-4,6‑dione (DMDO) and 2,2,5-trimethyl-1,3-dioxane-4,6‑dione (5-DMDO), were thermally decomposed in an inert atmosphere of nitrogen to obtain oxygen functionalized carbon. The decomposition of these compounds was investigated by thermal gravimetric analysis (TGA) and gas chromatography-mass spectroscopy (GCMS) as well as hybrid-density functional theory (h-DFT). DMDO was found to have better thermal stability compared to 5-DMDO and thus gave a higher yield of carbon after decomposition at 1000 °C. This experimental observation was supported by the h-DFT analysis of the energy barriers of the two decomposition mechanisms proposed from the initial decomposition products detected above 100 °C with GCMS analysis and the thermodynamic spontaneity of the final product (solid carbon) at 800 to 1000 °C with TGA. X-ray photoelectron spectroscopy, scanning electron microscopy / energy dispersion spectroscopy and cyclic voltammetry were used to characterize the carbon and evidence was found to suggest that the electrochemical activity of the material towards the [Fe(CN)6]4−/[Fe(CN)6]3- redox couple was dependent on the oxygen content of the carbon.

Microbubble-assisted liquid oxidation for efficient one-step phase decomposition and recovery of V and Cr from vanadium slag

Oxidation roasting is an effective way to recover vanadium (V) and chromium (Cr) from vanadium slag but is severely limited by carbon reduction and energy conservation. Herein, a novel method is proposed employing a microbubble-assisted liquid phase oxidation technique , the recovery efficiencies of V and Cr reached 94.11 % and 80.27 %, respectively. The decomposition and oxidization mechanisms of low-valent V and Cr spinels were investigated. Leaching kinetics analyzes demonstrated that microbubbles effectively enrich hydroxide ions on the solid surface and disrupt diffusion resistance, promoting adequate exposure of spinel. The UV and XPS results revealed that the Cr(VI) proportion increased to 12.30 % and 97.2 %, respectively, in tailings and leachate. More importantly, hydroxyl radicals (·OH) were detected during the leaching process, confirming the performance of the self-catalytic oxidation reaction. These discoveries offer a novel pathway with high oxidation efficiency, low energy consumption, and more environmental friendliness for recycling valuable metals from amphoteric mineral resources.

Long-Term Nitrogen Addition Accelerates Litter Decomposition in a Larix gmelinii Forest

Elevated atmospheric N deposition has the potential to alter litter decomposition patterns, influencing nutrient cycling and soil fertility in boreal forest ecosystems. In order to study the response mechanism of litter decomposition in Larix gmelinii forest to N deposition, we established four N addition treatments (0, 25, 50, 75 kg N ha−1 yr−1) in the Greater Khingan Mountains region. The results showed that (1) both needle and mixed leaf litter (Betula platyphylla and Larix gmelinii) exhibited distinct decomposition stages, with N addition accelerating decomposition for both litter types. The decomposition of high-quality (low C/N ratio) mixed leaf litter was faster than that of low-quality needle litter. (2) Mixed leaf litter increased the decomposition coefficients of litter with lower nutrients. (3) All N addition treatments promoted the decomposition of needle litter, while the decomposition rate of mixed leaf litter decreased under high-N treatment. (4) N addition inhibited the release of N and P in needle litter and promoted the release of N in mixed leaf litter, while high-N treatment had no positive effect on the release of C and P in mixed leaf litter. Our research findings suggest that limited nutrients in litter may be a key driving factor in regulating litter decomposition and emphasize the promoting effect of litter mixing and nitrogen addition on litter decomposition.

Insights into oxidant matching with green gas generator 5-aminotetrazole from aspects of thermal decomposition behavior, kinetics and combustion mechanism

The green gas generator 5-aminotetrazole (5-AT) is widely applied as an energetic material due to its exceptional characteristics. To investigate the impact of oxidants on the decomposition performance of 5-AT, we prepared three samples using three different oxidants (Sr(NO3)2, KNO3, and KClO4) along with 5-AT under the principle of zero oxygen balance. Then, thermal behavior of the three samples was examined using TG-DTA and TG-FTIR, and their activation energies for each reaction stage were calculated using iso-conversional methods. Results show that the decomposition of these samples occurs in multiple reaction stages and all oxidants, particularly KNO3, facilitate the thermal decomposition of 5-AT. Furthermore, the detailed decomposition mechanism of 5-AT with oxidants was speculated, including that there are two simultaneous ring-opening paths in the first thermal decomposition step of each 5-AT isomer. Eventually, this research can give a meaningful instruction to the formulation design of gas-generation propellant with fewer restrictions in their application.

Multicomponent metal nanoparticles supported on nickel foam for efficient catalytic decomposition of vaporized hydrogen peroxide

Residual high-concentration vaporized hydrogen peroxide (VHP) after disinfection poses a significant threat to human health and the disinfection space. The considerable concerns make it necessary to develop efficient catalysts for VHP decomposition. In this work, three-dimensional (3D) porous Ni foam (NF)-based multicomponent nanocomposites were fabricated via a facile in-situ hydrothermal method. The effect of the composition and content of elements on the catalytic decomposition of VHP was studied. The AlCrFePt0.64/NF catalyst exhibits the best catalytic performance among all catalysts and requires only 59 min to reduce the VHP concentration from 250 ppm to 1 ppm. Furthermore, the AlCrFePt0.64/NF shows superior stability and no obvious change in VHP decomposition performance after ten recycling tests. The decomposition of VHP follows a pseudo-first-order kinetics rate law. The catalytic decomposition mechanism of VHP proceeds through O-O splitting and consecutive H-transfer reactions. The enhanced catalytic activity of the AlCrFePt0.64/NF is ascribed to the synergetic effect of noble-metal Pt and transition metals, which leads to the presence of initially larger amounts of surface O* and HO* species, and lower activation energy of the O-O bond splitting.

New mechanistic insight into catalytic decomposition of dioxins over MnOx-CeO2/TiO2 catalysts: A combined experimental and density functional theory study

Elucidation of the catalytic decomposition mechanism of dioxins is pivotal in developing highly efficient dioxin degradation catalysts. In order to accurately simulate the whole molecular structure of dioxins, two model compounds, o-dichlorobenzene (o-DCB) and furan, were employed to represent the chlorinated benzene ring and oxygenated central ring within a dioxin molecule, respectively. Experiments and Density Functional Theory (DFT) calculations were combined to investigate the adsorption as well as oxidation of o-DCB and furan over MnOx-CeO2/TiO2 catalyst (denoted as MnCe/Ti). The results indicate that competitive adsorption exists between furan and o-DCB. The former exhibits superior adsorption capacity on MnCe/Ti catalyst at 100 °C - 150 °C, for it can adsorb on both surface metal atom and surface oxygen vacancies (Ov) via its O-terminal; while the latter adsorbs primarily by anchoring its Cl atom to surface Ov. Regarding oxidation, furan can be completely oxidized at 150 °C - 300 °C with a high CO2 selectivity (above 80 %). However, o-DCB cannot be totally oxidized and the resulting intermediates cause the deactivation of catalyst. Interestingly, the pre-adsorption of furan on catalyst surface can facilitate the catalytic oxidation of o-DCB below 200 °C, possibly because the dissociated adsorption of furan may form additional reactive oxygen species on catalyst surface. Therefore, this work provides new insights into the catalytic decomposition mechanism of dioxins as well as the optimization strategies for developing dioxin-degradation catalysts with high efficiency at low temperature.

Unveiling the thermal decomposition mechanism of high-nickel cathode with loaded nano-Al2O3 on conductive carbon for safe lithium-ion batteries

High-nickel single-crystal LiNixCoyMnzO2 (NCM) has become the preferred cathode candidate for next-generation lithium-ion batteries because of its high capacity and great structural stability. Its thermal decomposition process and thermal stability enhancement strategies, however, require in-depth research before large-scale implementation. In this work, atomic layer deposition (ALD) technique is used to uniformly load Al2O3 nanoparticles on acetylene black (AB). The modified AB was used as the conductive agent for single crystal LiNi0.87Co0.05Mn0.08O2 composite cathode to fabricate the electrode. It shows that the thermal stability of the delithiated composite cathodes with electrolytes is significantly improved such as the 44 % drop in maximum heat flow from 5.59 mW mg−1 to 3.15 mW mg−1 and the phase transition from spinel to rock salt is delayed with comparable electrochemical performance. Furthermore, the thermal decomposition mechanism of the delithiated composite cathodes with electrolytes was carefully investigated by ex-situ MS, XPS, DRIFT and TG-MS. Our results disclose that the nano-Al2O3 particles could catalyze the dehydrogenation reaction of solvent on the surface of cathode. If the cathode is consumed in such a more moderate way in advance, the heavy heat release due to the oxidation of solvents by active oxygen species will be reduced significantly, thus improving the thermal stability of the cathode and the safety of the battery.

Synthesis, characterization and thermal decomposition mechanism of new 5-amino-3-hydrazinyl-1H-1,2,4-triazole-based energetic materials

The construction and comprehensive characterization of energetic ionic salts 5-amino-3-hydrazinyl-1H-1,2,4-triazolium diperchlorate (2) and 5-amino-3-hydrazinyl-1H-1,2,4-triazolium 3-nitro-1,2,4-triazolate-5-one (3), which are based on 5-amino-3-hydrazinyl-1H-1,2,4-triazole, were conducted. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) were employed to explore the thermal and kinetic behaviors of the novel energetic ionic salts. An isoconversional approach and non-linear regression analysis were employed to propose accurate kinetic models for characterizing the decomposition of the energetic ionic salts based on the data from DSC and the most possible mechanism functions governing the decomposition of 2 and 3 was determined. Furthermore, experimental measurements and theoretical calculations were employed to examine diverse physicochemical characteristics, including densities, mechanical sensitivities, heat of formation as well as detonation parameters. The findings suggest that salt 2 exhibits a good detonation pressure of 37.4 GP and a satisfactory detonation velocity of 9031 m/s, exceeding RDX in terms of energy content and suggesting its potential as a viable high-energy explosive substitute for RDX. While salt 2 exhibits a slightly lower level of detonation performance than HMX, it possesses better sensitivity, which mean that salt 2 retains a considerable potential for valuable applications.