Hai-Xia Ma

Northwest University · Department of Chemical Engineering

Based on our previous research, a 3D‐QSAR model (q2=0.51, ONC=5, r2=0.982, F=271.887, SEE=0.052) was established to predict the inhibitory effects of triazole Schiff base compounds on Fusarium graminearum, and its predictive ability was also confirmed through the statistical parameters. According to the results of the model design, 30 compounds wit...

Three 4-(1H-tetrazole-5-yl-amino)-1,2,4,5-tetrazine-1-one (TATzO) metal salts, K2(TATzO)(H2O) (1) and Mg(TATzO)(H2O)6·2H2O (2) and Sr(TATzO)(H2O)4 (3), were synthesized and characterized using Fourier transform infrared (FTIR), elemental analysis, single-crystal X-ray diffraction, and powder X-ray diffraction patterns. The crystal structure and hyd...

The broad employment of clean hydrogen through water electrolysis is restricted by large voltage requirement and energy consumption because of the sluggish anodic oxygen evolution reaction. Here we demonstrate a novel alternative oxidation reaction of green electrosynthesis of valuable 3,3’-diamino-4,4’-azofurazan energetic materials and coupled wi...

Fourteen novel Schiff base compounds (AS‐1~AS‐14) containing 5‐amino‐1H‐1,2,4‐triazole‐3‐carboxylic acid and substituted benzaldehyde were successfully synthesized, and their structures were verified by melting point, elemental analysis (EA) and spectroscopic techniques (Fourier Transform Infra‐Red (FT‐IR) and Nuclear Magnetic Resonance (NMR)). In...

The development of energetic materials with acceptable sensitivity and high-energy is a crucial target in explosive researches. Primary explosives serve as special metastable energy materials extensively employed in military and...

Energetic materials are a special class of energy materials composed of C, H, O, and N. Their safety always deteriorates with increasing energy. Regulating the properties of energetic materials to meet application requirements is one of the focuses of research in this field. Energetic metal-organic frameworks (EMOFs) are good candidates as primary...

To improve the combustion performance of solid propellants relies on efficient combustion catalyst with large specific surface area and high density of active sites. In this work, three-dimensional ordered macroporous FeCo2O4 (3DOM-FeCo2O4) with four different pore diameters was successfully prepared using polymethyl methacrylate (PMMA) colloidal c...

The electrochemical water splitting process is comprised of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), where the OER is usually the bottleneck of the whole reaction, causing the high overpotential, while the oxidation product (O2) is of less economic value. In this article, we report a new coupling system based on the gr...

The endothermic hydrocarbon fuels play an important role in the thermal management of hypersonic scramjet. However, there often involve serious thermal stratifications in the regenerative cooling channel. The present work conducts a two-dimensional cooling channel numerical simulation with the addition of porous media using a unique global chemical...

1,2,4,5-tetrazine ring is a common structure for the construction of energy-containing compounds, and its high nitrogen content and large conjugation effect give it the advantage of a good balance between energy and mechanical stability as a high-nitrogen energy-containing material. However, most of the reported works about tetrazine energetic mate...

The profound understanding of decomposition mechanism of ammonium perchlorate (AP) is significant to the design of AP-based solid propellants. Herein, the possible decomposition reactions of AP over graphitic carbon nitride (g-C3N4) catalyst were investigated by employing density functional theory calculation to explore the reaction network of HClO...

Four energetic ionic salts of bis(5-nitroimino-1,2,4-triazole-3-yl) methane (BNTM) potassium (KBNTM), ammonium (A2BNTM), hydroxylamine ((HA)2BNTM), 1,3-diaminoguanidine ((DAG)2BNTM) have been synthesized and characterized by Elemental analysis(EA), Fourier infrared(FI) and Nuclearmagnetic resonance(NMR). Fortunately, the single crystals available f...

The study of the combustion property of newly designed propellant by means of computational simulation is an efficient pathway for assessment and could avoid exposure to hazardous chemicals. An RDX-modified triple-base solid propellant formula was proposed in this study. Reactive molecular dynamics simulations employing ReaxFF-lg force field were p...

Tetrazine compounds, especially their energetic salts, show good application prospect in high-performing energetic materials (EMs). Among them, the hydroxylammonium salt show the best energetic properties. In order to obtain high performance tetrazine energetic salts, 3-hydrazino-6-(1H-1,2,3,4-tetrazol-5-ylimino)-s-tetrazine was selected as the pre...

Achieving efficient photocatalytic oxidation of antibiotics represents a key challenge, which can be overcome by developing dynamic attachment strategies between supramolecular and semiconducting catalysts. Herein, we utilize hydrogen bonding and van der Waals forces to dynamically connect self-assembled SubPc-1 dimers and Ag3PO4 semiconductor cata...

Water electrolysis involves two parallel reactions, i.e., oxygen evolution and hydrogen evolution (HER), in which sluggish oxygen evolution is a significant limiting step, that results in high energy consumption. Coupling the thermodynamically favorable electrooxidation of organic alternatives to value‐added fine chemicials HER is a promising appro...

The study of the decomposition behavior of ammonium perchlorate (AP) on Al surface is of crucial significance to the rational design of aluminum-based solid propellants containing AP. It is of interest to understand the underlying reaction pathways and primary reaction mechanism. Herein, the decomposition reactions of perchloric acid and ammonia mo...

The combination of energetic materials (EMs) and binders into polymer-bonded explosives (PBX) is an important method for modifying explosives. To explore the effect of thermoplastic polyurethane (TPU) and ethylene–vinyl acetate copolymer (EVA) on pyrolysis and safety performance on EMs, the RDX-based PBXs were prepared by mechanical mixing method,...

In this work, graphdiyne (GDY) is used for the first time as the catalyst for the pyrolysis process of nitrocellulose (NC). By DSC and TG-IR-MS results, the compatibility and the possible catalytic mechanism of GDY on NC are investigated. The kinetic triplet parameters of the GDY/NC complexes were determined based on the isoconversional analysis (u...

Branched alkanes are the major components of endothermic fuels used for advanced aircrafts. Reactive molecular dynamics (RMD) simulations are carried out to explore the detailed kinetic mechanism for the thermal decomposition of iso-octane widely used as the primary reference fuel of branched alkanes. The RMD calculations indicate that the initial...

As a new carbon material, graphdiyne (GDY) has special sp, sp2 hybridized orbitals, which may be a good candidate of combustion catalyst for energetic materials (EMs). The catalytic effect of GDY and hydroxyl group pre-absorbed GDY (OH-GDY) on the decomposition of nitromethane (NM) was investigated using Density functional theory (DFT). The transit...

Energy and safety are the two most concerning properties of energetic materials (EMs). Design and synthesis of planar molecules is considered to be an effective way to obtain high-energy low-sensitivity EMs. In this study, a new C–N bond-linked energetic bi-triazole compound, 3,4′,5-triamine-1,3′-bi(1,2,4-triazole) (1), and its nitrate (1a) and per...

The study of the combustion property of newly designed propellant by means of computational simulation is an efficient pathway for assessment and could avoid exposure to hazardous chemicals. An RDX modified triple-base solid propellant formula was proposed in this study. Reactive molecular dynamics simulations employing ReaxFF-lg force field were p...

Tetrazine compounds are promising candidates of high performance energetic materials (EMs). For the purpose of exploring high performance asymmetrically substituted teterazine explosives, 3-hydrazino-6-(1H-1,2,3,4-tetrazol-5-ylimino)-s-tetrazine was selected as the precursor and a series of teterazine EMs were prepared based on three synthetic stra...

Hydrazine oxidation (HzOR)-assisted overall water splitting (OWS) provides a unique approach to energy-efficient hydrogen production (HER). However, there are still major challenges in the design of bifunctional catalysts and gain deep insight into the mechanism of both water dissociation and dehydrogenation kinetics triggered by the same active sp...

Energetic materials are an important class of special energy materials. The tradeoffs in energy performance and safety are the real challenge in developing new energetic compounds. Safe synthesis and extensive...

Covalent triazine frameworks (CTFs) which contain triazine ring structures similar to that of graphitic carbon nitride (g-C3N4) have a strong conjugation system, excellent visible light absorption capacity, and high chemical...

Alkaline earth metal salts (magnesium, 2; calcium, 3; strontium, 4; barium, 5) with nitrogen‐rich 3,6‐bis‐nitroguanyl‐1,2,4,5‐tetrazine anion (DNGTz2−) were prepared and characterized by elemental analysis, infrared, and multinuclear NMR spectroscopy. All new compounds were further characterized by single‐crystal X‐ray diffraction measurements. Ful...

CuO/ZIF-8 hybrid structure was obtained by adding the PVP-modified foliaceous CuO microstructures during the preparation of ZIF-8 polygon particles as a promising candidate for promoting the thermolysis process of NC. Thermoanalysis and pyrolysis kinetics based on the DSC and TG/DTG data revealed that the CuO/ZIF-8-NC decomposition had a weightless...

The branched alkanes are the major components of endothermic fuels used for advanced aircrafts. Reactive molecular dynamics (RMD) simulations are carried out to explore the detailed kinetic mechanism for the thermal decomposition of iso -octane widely used as the primary reference fuel of branched alkanes. The RMD calculations indicate that the ini...

Replacing sluggish oxygen evolution reaction (OER) by hydrazine oxidation reaction (HzOR) is an energy-saving approach to assist alkaline overall water splitting (OWS). However, it is still at the infant stage as the unsatisfactory of the design strategies for bifunctional catalysts toward both HzOR and hydrogen evolution, which leads to high worki...

To clarify the role of Bi-doped Fe2O3(0 0 1) in the decomposition process of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane(HMX), the effect of Bi-Fe2O3(0 0 1) on the gas products of HMX(NO, NO2, N2O, H2O, CH2O) was emphatically investigated using density functional theory (DFT) calculation. The adsorption configuration, energy, electronic properties and p...

Al/CuO nanothermites have displayed unique catalytic activities in accelerating the thermolysis of nitrocellulose (NC) and combustion characteristics of AP/HTPB propellant depending on the morphology of CuO. The kinetic triplet of NC-based composites was determined by multi- isoconversional methods, whereas the reaction models were reconstructed by...

This paper presents a detailed theoretical investigation on the interaction between methylmethoxy (CH3OCH2) and nitrogen monoxide (NO) during thermal oxidation of dimethyl ether (DME). The calculated results indicate that the CH3OCH2 + NO reaction proceeds by the addition of N atom of NO to CH3OCH2 radical to generate an energy-rich adduct CH3OCH2N...

The development of stable, efficient molecular-inorganic photocatalysts for organic pollutants degradation in wastewater remains a major challenge. Herein, a novel axially substituted supramolecular nanocrystalline subphthalocyanine H12SubPcB-OPhCOPh (SubPc-4) was successfully synthesized. By self-assembling supramolecular SubPc-4 on TiO2 via dimer...

This work employs double-hybrid density functionals to re-examine the CO–NO bond dissociation mechanism of nitrite isomer of 1,1-diamino-2,2-dinitro-ethylene (DADNE) into (NH2)2C═C(NO2)O and nitric monoxide (NO). The calculated results confirm that an activated barrier is present in the CO–NO bond dissociation process of (NH2)2C═C(NO2)(ONO). Furthe...

Utilizing subphthalocyanine (SubPc) and 4,4′‐dihydroxybiphenyl (C12H10O2) as the raw materials, an innovative axial substituted SubPc H12SubPcB‐OPh2OH was synthesized by solvothermal method. The density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations were employed to further study the properties and struct...

A new Dy(III)-based metal–organic framework (MOF) having formula [Dy2(L)2(ox)(H2O)4•4H2O]n (1) has been synthesized under hydrothermal condition using 5-(1H-1,2,4-triazol-1-yl)isophthalic acid (H2La), oxalic acid (H2ox) and DyCl3. The single crystal X-ray crystallography revealed that the MOF 1 shows 3D double-walled structure and displays vme-type...

Bismuth-cation modulated hematite (Bi-Fe2O3) was prepared by a one-step hydrothermal method and used as a catalyst for the thermolysis of energetic materials (EMs) and oxidant in an Al-based thermite. The effects of the amount of Bi doped Fe2O3 on the catalytic property and thermite behavior were investigated using differential scanning calorimetry...

Six disubstituted Schiff base compounds were synthesized (A1-A6) and characterized using infrared spectroscopy (IR), elemental analyses (EA), ¹H NMR, ¹³C NMR and HRMS spectroscopic techniques. Crystal structure of A1 has been determined by single crystal X-ray diffraction. The antifungal activities against three fungi were assessed, and the results...

In this study, highly active TiO2 sensitized by a novel axial substituted subphthalocyanine H12SubPcB-OPHCH2COOH (SubPc-3) was successfully prepared via a solvothermal method. Based on the crystallographic strategy, a new packing motif of SubPc-3 consisting of ligand-convex concave-concave head-head π-interaction was discovered for the first time,...

Mechanism of the reaction of CH3OCH2 with NO2 is explored theoretically at the M062X/MG3S and G4 levels. The calculated results indicate two stable association intermediates, CH3OCH2NO2 (IM1) and CH3OCH2ONO (IM2), which can be produced by the attack of the nitrogen or oxygen atom of NO2 to terminal carbon atom of CH3OCH2 without barrier involved. I...

The interfacial charge of active centers in heterogeneous catalysts modulates the sorption-desorption of intermediates. However, it is challenging to bridge the interfacial charge distribution and catalytic activity. Herein, a facile galvanostatic deposition strategy is used to anchor cost-effective ruthenium (Ru) single atoms (SAs) into MoS2/MoP h...

Nitroamine-containing compounds are a class of high energy materials usually exhibiting high impact sensitivity. Exploring low-sensitive nitroamine explosives is meaningful since explosives have helped to reduce labor costs and enhanced production efficiency greatly. In this study, two new nitroamine explosives, 2,6-bis (3-amino-4-nitramino 1,2,4-t...

Ag3PO4 has been proven to be an efficient photocatalyst to degrade organic pollutants in aqueous phase, which makes it a promising candidate for constructing an environmental purification system. In this study, novel series of subphthalocyanine-Br sensitized Ag3PO4 (SubPc-Br/Ag3PO4) photocatalysts with broadband light responsive ability were fabric...

Density is a crucial factor affecting the energetic performance of explosives. However, the method of increasing density by introducing sensitive high-energy substituents is at the expense of molecular stability. Here,...

Laser ignition of explosives is believed a safe and reliable initiation method to trigger the reaction of energetic materials. Energetic complexes including most primary explosives are a class of important...

The design and synthesis of novel energetic materials with high energy and acceptable sensitivity is significant for the military and civil fields. In this study, methylene-bridged asymmetric heterocyclic explosive based...

In this work, H12SubPcB-Br (SubPc1) and p-hydroxybenzaldehyde were used for the synthesis of novel axially substituted subphthalocyanine H12SubPcB-OPhCHO (SubPc2). The photocatalyst hybrids TiO2/H12SubPcB-OPhCHO (TiO2/SubPc2) with different TiO2 amounts were obtained by a solvothermal method. The structure of SubPc2 was determined by single-crystal...

In this study, highly reactive TiO2 modified by a novel axial substituted subphthalocyanine H12SubPcB-OPHCOOH (SubPc) was successfully prepared. TiO2/SubPc nanoparticles had been fabricated via a Solvothermal method. The approaches of DFT and TD-DFT were utilized to research the electronic structure and optical spectra in the subphthalocyanines. Th...

Bis(3‐nitro‐1H‐1,2,4‐triazol‐5‐yl)methane (BNTZM) was synthesized and the crystal structure was determined by X‐ray diffraction. It belongs to orthorhombic system with space group Fdd2. Its thermal behavior and non‐isothermal decomposition kinetics were studied with DSC and TG/DTG methods. The self‐accelerating decomposition temperature (TSADT), th...

Large particle size and low specific surface area are two major factors of restricting metal oxides as combustion catalyst with high performance. The construction of three-dimensional (3D) heterojunction materials with synergistic effect is conducive to enhancing the catalytic activity. In this work, LaFeO3 were prepared by a facile solvo-thermal m...

Seven 4-amino-5-substituted-1,2,4-triazole-3-thione Schiff base compounds were synthesized reacting 4-amino-5-substituted-1,2,4-triazole-3-thione with dichloro-substituted 5-pyrimidines, and the structures were verified by elemental analysis and spectroscopic techniques (FT-IR, 1H NMR). Additionally, in vitro antifungal activities of the compounds...

Hydrogen evolution reaction (HER) on commercial precious metal catalysts in acid solution is a robust process, but in alkaline media suffers from limitations in HER activity and stability because of the sluggish kinetics of water dissociation step on noble metal catalysts. Here, carbon fiber-supported porous nickel phosphide nanosheets have been us...

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate, BATZM·(NO 3 ) 2 or C 5 H 10 N 8 ²⁺ ·2NO 3 ⁻ , was synthesized and its crystal structure determined by single-crystal X-ray diffraction. It crystallizes in the space group Pbcn (orthorhombic) with Z = 4. BATZM·(NO 3 ) 2 is a V-shaped molecule where hydrogen bonds form a two-dimensional corrugat...

Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate (BDATZM·H 2 O or C 5 H 10 N 10 ·H 2 O) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group P \overline 1 (triclinic) with Z = 2. The structure of BDATZM·H 2 O can be described as a two-dimensional ladder plane with extensive...

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride (BATZM·Cl 2 or C 5 H 10 N 8 ²⁺ ·2Cl ⁻ ) was synthesized and crystallized, and the crystal structure was characterized by single-crystal X-ray diffraction; it belongs to the space group C 2/ c (monoclinic) with Z = 4. The structure of BATZM·Cl 2 can be described as a V-shaped molecule with reas...

Energetic metal-organic frameworks (EMOFs) have drawn much attention due to their good energetic performances and acceptable sensitivity. Among which, 3D EMOFs show much good thermal stability and mechanical insensitivity. Nevertheless, most of the 3D EMOFs are porous structures and have relatively low crystal density that is closely related with e...

Three novel Schiff base compounds (G1, G2 and G3) were synthesized and characterized by elemental analysis, FT-IR, NMR, and X-ray single crystal diffraction. The crystal structures exhibit both inter- and intra-molecular hydrogen bond interactions, which play significant role in building the self-assemblies. These inter-molecular interactions form...

Fe-doped Ni2P nanoparticles have been fabricated on wrinkled graphene ([email protected]–Ni2P NPs) by a facile hydrothermal reaction followed by phosphorization. By adjusting the content of iron in Fe–Ni2P, optimal OER performance is achieved (Ni/Fe = 1.67). [email protected]–Ni2P displays pronounced alkaline OER activity with a small overpotential...

Spinel–type oxides MgCo2O4 and Co3O4 nanowires (NWs) were successfully prepared using nickel foam (NF) as a template. The catalytic performance of MgCo2O4 NWs on the thermal decomposition of ammonium perchlorate (AP) was investigated by differential scanning calorimetry (DSC) and simultaneous thermogravimetry–mass spectrometry (TG/MS) techniques. I...

For the study, we reported the synthesis and characteristics of two subphthalocyanines H12SubPcB-Br (SubPc-1) and H12SubPcB-OPh2OH (SubPc-2), in addition to their respective composites with nano-titanium dioxide (TiO2). SubPc-1 and SubPc-2 were composed by the measure of hydrotherm with toluene on the scene. The approaches of DFT and TD-DFT were us...

Bamboo leaf-like CuO(b) and flaky-shaped CuO(f) were prepared by the hydrothermal method, and then combined with Al nanoparticles to form Al/CuO(b) and Al/CuO(f) by the ultrasonic dispersion method. The phase, composition, morphology, and structure of the composites were characterized by X-ray powder diffraction (XRD), transmission electron microsc...

Seven Schiff base compounds were synthesized via the nucleophilic condensation of 5‐substituted‐3‐thione‐1,2,4‐triazole and 2,4,6‐trimethyl benzaldehyde. All of the synthesized compounds (A1–A3 and B1–B4) were thoroughly characterized by using spectroscopic and physical analytical methods. The in vitro antifungal activities of the prepared compound...

Normal alkanes and cycloalkanes are important components of endothermic hydrocarbon fuels. The present work conducts the reactive molecular dynamics (RMD) simulations based on reactive force field to compare the thermal cracking of n-heptane and methylcyclohexane (MCH) with the same carbon atom number initiated by nitroethane, focusing on initial d...

Bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM, C 5 H 8 N 8 ) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group Fdd 2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V-shaped molecule with reasonable chemical geometry and no disorder. The specific molar...

ion from dimethyl ether (DME) by nitric dioxide (NO2) has been considered to be very sensitive to the DME ignition behavior. Thermal rate coefficients for the reaction of DME with NO2 are computed by employing the multi-structural canonical variational transition-state theory with multidimensional tunneling (MS-CVT/MT) at temperatures from 200 to 3...

Rational design of combined noble metals and earth abundant metal-based materials is important in the development of highly active and stable electrocatalysts with reduced noble metal loading toward hydrogen evolution reaction (HER). As a cheaper alternative to platinum (Pt), ruthenium (Ru) has similar bond strength with hydrogen. In this work, we...

High‐loading lithium–sulfur (Li–S) batteries suffer from poor electrochemical properties. Electrocatalysts can accelerate polysulfides conversion and suppress their migration to improve battery cyclability. However, catalysts for Li–S batteries usually lack a rational design. A d‐band tuning strategy is reported by alloying cobalt to metal sites of...

Hybrid and double-hybrid density functionals are employed to explore the O–NO bond dissociation mechanism of vinyl nitrite (CH2═CHONO) into vinoxy (CH2═CHO) and nitric monoxide (NO). In contrast to previous investigations, which point out that the O–NO bond dissociation of vinyl nitrite is barrierless, our computational results clearly reveal that...

The reaction of dimethyl ether (DME) with nitrogen dioxide (NO2), which plays a critical role in the low-temperature oxidation behavior of DME, is employed as prototype for reactions of heavier clean ether fuels to assess different hybrid density functionals and “double-hybrid” density functionals. The reaction energies and barrier heights for the...

Metal oxides/graphene composites are potential solid propellant combustion catalysts owing to their complementary property between two components. Herein, an in-situ growth method was used for preparing γ-Fe2O3/graphene composites (γ-Fe2O3/G) with intimately coupled graphene sheets and flowerlike γ-Fe2O3 nanoparticles (NPs). The in-situ growth stra...

Four novel Schiff bases 4-(2,4-dinitrobenzylideneamino)-5-m-tolyl-2H-1,2,4-triazole-3(4H)-thione) (F1), 4-(2,4-dinitrobenzylideneamino)-5-(2-methoxyphenyl)-2H-1,2,4-triazole-3(4H)-thione) (F2), 4-(2,4-dinitrobenzylideneamino)-5-(3-methoxyphenyl)-2H-1,2,4-triazole-3(4H)-thione) (F3) and 4-(2,4-dinitrobenzylideneamino)-5-(4-methoxyphenyl)-2H-1,2,4-tr...

Three energetic ion salts of 3,6-bis[(1H-1,2,3,4-tetrazol-5-yl)-amino]-1,2,4,5-tetrazine(BTATz), namely, methylamine salt(compound 1), ethylenediamine salt(compound 2), and diethylamine salt(compound 3), were synthesized and characterized by elemental analysis, Fourier transform infrared spectrometry, ¹H NMR spectroscopy, and ¹³C NMR spectroscopy....

Lithium metal anodes hold great promise to enable high-energy battery systems. However, lithium dendrites at the interface between anode and separator pose risks of short circuits and fire, impeding the safe application. In contrast to conventional approaches of suppressing dendrites, here we show a deposition-regulating strategy by electrically pa...

To deeply study the interaction between nano CuO and NO produced by the decomposition of energetic materials (EMs), the adsorption behavior of NO on CuO(1 1 1) surface was investigated using density functional theory and at the most stable point of NO adsorption, the adsorption of NO 2 on the surface of Cu surface and its influence on NO were studi...

The sluggish kinetics of the oxygen evolution reaction (OER) limits the practical applications of many important energy conversion systems such as electrolysis of water, metal-air batteries, solar fuel, and so on. Here, we report a highly efficient OER electrocatalyst that features (Co/Fe)4O4 cubane motifs in an amorphous nanoring structure. The Co...

Four tetrazole-based energetic metal–organic frameworks (EMOFs), {[Zn5(Tz)9](NO3)·6H2O}n (1) [Zn(Tz)2]n (2) {[Cd5(Tz)9](NO3)·6H2O}n (3) and {[Mn5(Tz)9](NO3)·6H2O}n (4) (Tz = tetrazole) have been prepared by hydro/solvo thermal conditions using 1H-tetrazole and corresponding metal salts. X-ray single crystal diffraction analyses indicated that EMOFs...

Nano metal oxides are common combustion catalysts for enhancing the burning rate of solid propellants. Cr2O3 nanoparticles (NPs) are efficient combustion catalysts for the pyrolysis of energetic components. In this study, Cr2O3 NPs were synthesized via a modified sol-gel method and further used for studying the thermal decomposition of nitrocellulo...

Electrolysis of water needs high-efficient catalysts to accelerate the kinetics of the hydrogen evolution reaction (HER). A single catalyst is usually unable to simultaneously and effectively enhance all elementary steps of the HER. In this study, we demonstrate a novel triple-phase interface design that includes NiO and Ru nanoparticles on a porou...

To probe into the autoignition effect of nitric oxide (NO) on the combustion of dimethyl ether (DME), a detailed mechanism study and kinetic modeling for the reaction of DME with NO, which was considered to be very sensitive to the ignition delay time of DME, has been conducted using computational chemical methods. The CCSD(T)/6-311+G(2df,2p)//B2PL...