Energetic materials play a crucial role in military and aerospace applications. However, the discovery and synthesis of novel energetic compounds still largely rely on traditional trial-and-error approaches, which severely hinder the development of novel energetic materials. This study focuses on the prediction of a key thermodynamic property of energetic materials—heat of formation (HOF) and proposes a machine learning structure-property relationship model that integrates active learning strategies with SMILES-based molecular feature representation. A dataset containing 1447 gas-phase energetic molecules was constructed based on the high-accuracy G4 quantum chemical method, and 93 effective SMILES descriptors were extracted to establish a preliminary model for gas-phase HOF using linear model. Subsequently, the model was applied on the systematical prediction of 221738 potential energetic molecules retrieved from the PubChem database, enabling the screening of candidates with superior explosive performance. For samples with high prediction errors, an active learning strategy was implemented to iteratively refine the model parameters, significantly improving prediction accuracy. Validation on classical energetic molecules illustrated excellent predictive performance, highlighting the model’s strong generalization capability. Finally, 20 candidate molecules with a TNT equivalent power index exceeding 2.0 were screened, most of which are new to the existing reservoir of known energetic materials. These results underscore the potential of this proposed approach in accelerating the discovery of high-performance energetic materials and offer a new strategy for the development of next-generation energetic compounds.

Coal-fired power plants, as the primary source of CO₂ emissions, have garnered significant attention for carbon reduction under the “dual carbon” goals. CO₂ methanation is considered to be the most practical and effective way to achieve carbon recycling, however, the most widely used nickel-based catalysts in CO₂ methanation are prone to sulfur poisoning deactivation due to SO₂ in the flue gas. In this paper, a series of Mn-modified Ni/γ-Al₂O₃ were prepared by wet impregnation method, which had anti-sulfur poisoning properties. The structure and physicochemical properties of the catalysts were investigated using various methods such as XRD, XPS, CO₂-TPD, SO₂-TPD and H₂-TPR, and the mechanism by which the maintain high catalytic activity while possessing sulfur resistance was elucidated. The results show that 4Mn-Ni/Al₂O₃ exhibits the best catalytic performance and sulfur resistance, with a maximum CO₂ conversion rate of 88.27%. After 3 h of SO₂ exposure, the CO₂ conversion rate only decreased by 11.32%. Mechanistic studies indicate that Mn can serve as a sacrificial site to protect Ni sites from sulfur poisoning, while the interaction between Ni and Mn suppresses the adsorption of SO₂ on the catalyst surface, thereby enhancing sulfur resistance. This research provides a feasible solution for the direct methanation of CO₂ from coal-fired SO₂ flue gas.

In this paper, the Ag@AgBr/MgAl-LDH complex was prepared by hydrothermal, precipitation and photoreduction methods, and the target product, methylene blue (MB) solution, was catalytically degraded under the condition of photoelectric synergy, and the catalytic activity of the samples was studied by the degradation rate. By combining with Ag@AgBr, Ag@AgBr/MgAl-LDH composite photocatalytic materials can be prepared. Ag@AgBr has the surface plasmon resonance (SPR) effect, and a certain voltage is applied to it by an electrochemical workstation, which can promote the efficient separation of photogenerated electrons from holes and greatly reduce the recombination of the two, and greatly improve the activity of catalytic degradation. This study provides an effective solution to the environmental problems caused by pollution such as industrial wastewater and organic dyes, and has important research value and application prospects. During the experiment, the photocatalytic performance of the sample was studied by the difference in the degradation rate of the sample to the methylene blue solution. Through a series of chemical characterization and photoelectric activity tests such as XRD and SEM of the prepared materials, the material composition, microscopic morphology and particle size and other parameters of the samples were determined. Parameters such as the electrochemical properties of materials are characterized by the use of potentiostats; The optimal modification amount of the catalyst was determined by exploring the degradation rate of the composite under different Ag@AgBr modification amounts of the sample. The recovery performance of the catalyst was characterized by multiple test cycle experiments on the samples. The reaction mechanism of the catalyst was determined by quenching experiments; The reaction mechanism of the active substance was determined by quenching the experiment. Through experiments, it is proved that when the Ag@AgBr modification amount is 12.5%, the photoelectric synergistic degradation rate of Ag@AgBr/MgAl-LDH is the highest, and the degradation rate can reach 90.97%. Through XRD, SEM, ultraviolet-visible diffuse reflection and Fourier transform infrared (FT-IR) characterization of the material, it was proved that the Ag@AgBr was successfully modified to MgAl-LDH, and the material also had good hydrophilic properties. A series of electrochemical performance tests were carried out on Ag@AgBr/MgAl-LDH by electrochemical workstation to characterize the electrochemical properties of the materials, and the results showed that the composite electrode materials had low barrier widths and impedances, high catalytic degradation ability, and more catalytic reaction active sites. After 5 cycle experiments, the material still has a high degradation rate, so it can be found that the composite material has very good stability, less catalyst loss and no significant degradation rate. The experimental results show that the active species in the process of photoelectric synergistic degradation of Ag@AgBr/MgAl-LDH are quenched by using different quenchers, and the experimental results show that the active species in the process are h⁺ and ${\cdot {\mathrm{O}}_2^- }$. Finally, combined with a series of characterization and test results in this experiment, the electron transfer mechanism of the Ag@AgBr/MgAl-LDH complex during the degradation process was further explored.

Against the backdrop of escalating global climate change and energy crises, the resource utilization of carbon dioxide (CO₂), a major greenhouse gas, has become a crucial pathway for achieving carbon peaking and carbon neutrality goals. The hydrogenation of CO₂ to methanol not only enables carbon sequestration and recycling, but also provides a route to produce high value-added fuels and basic chemical feedstocks, holding significant environmental and economic potential. However, this conversion process is thermodynamically and kinetically limited, and traditional catalyst systems (e.g., Cu/ZnO/Al₂O₃) exhibit inadequate activity, selectivity, and stability under mild conditions. Therefore, the development of novel high-performance catalysts with precisely tunable structures and functionalities is imperative. Metal-organic frameworks (MOFs), as crystalline porous materials with high surface area, tunable pore structures, and diverse metal-ligand compositions, have the great potential in CO₂ hydrogenation catalysis. Their structural design flexibility allows for the construction of well-dispersed active sites, tailored electronic environments, and enhanced metal-support interactions. This review systematically summarizes the recent advances in MOF-based and MOF-derived catalysts for CO₂ hydrogenation to methanol, focusing on four design strategies: (1) spatial confinement and in situ construction, (2) defect engineering and ion-exchange, (3) bimetallic synergy and hybrid structure design, and (4) MOF-derived nanomaterial synthesis. These approaches significantly improve CO₂ conversion and methanol selectivity by optimizing metal dispersion, interfacial structures, and reaction pathways. The reaction mechanism is further explored by focusing on the three main reaction pathways: the formate pathway (HCOO*), the RWGS (Reverse Water Gas Shift reaction) + CO* hydrogenation pathway, and the trans-COOH pathway. In situ spectroscopic studies and density functional theory (DFT) calculations elucidate the formation and transformation of key intermediates, as well as the roles of active sites, metal-support interfaces, oxygen vacancies, and promoters. Additionally, representative catalytic performance data for MOF-based systems are compiled and compared, demonstrating their advantages over traditional catalysts in terms of CO₂ conversion, methanol selectivity, and space-time yield. Future perspectives for MOF-based CO₂ hydrogenation catalysts will prioritize two main directions: structural design and mechanistic understanding. The precise construction of active sites through multi-metallic synergy, defect engineering, and interfacial electronic modulation should be made to enhance catalyst selectivity and stability. In addition, advanced in situ characterization techniques combined with theoretical modeling are essential to unravel the detailed reaction mechanisms and intermediate behaviors, thereby guiding rational catalyst design. Moreover, to enable industrial application, challenges related to thermal/hydrothermal stability, catalyst recyclability, and cost-effective large-scale synthesis must be addressed. The development of green, scalable preparation methods and the integration of MOF catalysts into practical reaction systems (e.g., flow reactors) will be crucial for bridging the gap between laboratory research and commercial deployment. Ultimately, multi-scale structure-performance optimization and catalytic system integration will be vital for accelerating the industrialization of MOF-based CO₂-to-methanol technologies.

To elucidate the effect of calcite-regulated activated carbon (AC) structure on low-temperature denitrification performance of SCR catalysts, this work prepared a series of Mn-Ce/De-AC-xCaCO₃ (x is the calcite content in coal) catalysts were prepared by the incipient wetness impregnation method, followed by acid washing to remove calcium-containing minerals. Comprehensive characterization and low-temperature denitrification tests revealed that calcite-induced structural modulation of coal-derived AC significantly enhances catalytic activity. Specifically, NO conversion increased from 88.3% of Mn-Ce/De-AC to 91.7% of Mn-Ce/De-AC-1CaCO₃ (210 °C). The improved SCR denitrification activity results from the enhancement of physicochemical properties including higher Mn⁴⁺ content and Ce⁴⁺/Ce³⁺ ratio, an abundance of chemisorbed oxygen and acidic sites, which could strengthen the SCR reaction pathways (richer NH₃ activated species and bidentate nitrate active species). Therefore, NO removal is enhanced.

To achieve the resource utilization of red mud, this work prepares Fe_xO_y/BaTiO₃/C composite microwave absorbing materials using red mud as the iron source and soluble starch as the carbon source, employing sol-gel and solid-state reaction methods. First, a BaTiO₃ precursor sol is obtained through the sol-gel process using titanium butoxide and barium acetate, which is then mixed uniformly with red mud and soluble starch. During the solid-state reaction, Fe₂O₃ in the red mud undergoes in situ carbothermic reduction to form Fe₃O₄ and Fe, which are evenly distributed within the composite, and the BaTiO₃ exhibits a needle-like morphology. Experimental results show that by adjusting the solid-state reaction temperature and the raw material ratio, the phase composition, microstructure, and microwave absorption performance of the composites can be optimized. When the temperature is 700 ℃, RmBTS-700-1.2 exhibits a minimum reflection loss of −16.0 dB at a coating thickness of 2.0 mm, with an effective absorption bandwidth of 3.0 GHz. Meanwhile, RmBTS-700-1.8 achieves a minimum reflection loss of −32.6 dB at 10.7 GHz under the same coating thickness. The Fe_xO_y/BaTiO₃/C composite microwave absorbing materials prepared in this study exhibit both strong dielectric loss and magnetic loss capabilities, providing a new approach for the comprehensive utilization of red mud and contributing to the realization of the carbon neutrality and carbon peak goals.

Hydrogen peroxide (H₂O₂) oxidation and reduction reactions (HPOR/HPRR) are pivotal in various innovative electrochemical energy conversion devices. A comprehensive understanding of these mechanisms is critical for catalyst design and performance improvement in these applications. In this work, we systematically investigate the HPOR/HPRR mechanisms on low-index Pt surfaces, specifically Pt(111), Pt(100) and Pt(110), through density functional theory (DFT) calculations combined with the computational hydrogen electrode (CHE) model. For HPOR, all the low-index Pt surfaces exhibit a unified potential-determining step (PDS) involving the electrochemical oxidation of hydroperoxyl intermediates (HOO*). The binding free energy of HOO* (ΔG_HOO*) emerges as an activity descriptor, with Pt(110) exhibiting the highest HPOR activity. The HPRR mechanism follows a chem-electrochemical (C-EC) pathway. The rate-determining step (RDS) of HPRR is either the cleavage of the HO–OH bond (chemical) or the reduction of HO (electrochemical), depending on their respective activation energies. These activation energies are functions of the HO* binding free energy, ΔG_HO*, establishing ΔG_HO* as the descriptor for HPRR activity prediction. Pt(111) and Pt(100) are identified as the most active HPRR catalysts among the studied metal surfaces, although they still experience a significant overpotential. The scaling relationship between ΔG_HOO* and ΔG_HO* reveals a thermodynamic coupling of HPOR and HPRR, explaining their occurrence on Pt surfaces. These findings provide important insights and activity descriptors for both HPOR and HPRR, providing valuable guidance for the design of electrocatalysts in H₂O₂-related energy applications and fuel cells.

The efficiency and stability of catalysts for photocatalytic hydrogen evolution (PHE) are largely governed by the charge transfer behaviors across the heterojunction interfaces. In this study, CuO, a typical semiconductor featuring a broad spectral absorption range, is successfully employed as the electron acceptor to combine with CdS for constructing a S-scheme heterojunction. The optimized photocatalyst (CdS-CuO2∶1) delivers an exceptional hydrogen evolution rate of 18.89 mmol/(g·h), 4.15-fold higher compared with bare CdS. X-ray photoelectron spectroscopy (XPS) and ultraviolet-visible diffuse reflection absorption spectroscopy (UV-vis DRS) confirmed the S-scheme band structure of the composites. Moreover, the surface photovoltage (SPV) and electron paramagnetic resonance (EPR) indicated that the photogenerated electrons and photogenerated holes of CdS-CuO2∶1 were respectively transferred to the conduction band (CB) of CdS with a higher reduction potential and the valence band (VB) of CuO with a higher oxidation potential under illumination, as expected for the S-scheme mechanism. Density-functional-theory calculations of the electron density difference (EDD) disclose an interfacial electric field oriented from CdS to CuO. This built-in field suppresses charge recombination and accelerates carrier migration, rationalizing the markedly enhanced PHE activity. This study offers a novel strategy for designing S-scheme heterojunctions with high light harvesting and charge utilization toward sustainable solar-to-hydrogen conversion.

The development of materials with excellent microwave absorption (MWA) and electromagnetic interference (EMI) shielding performances has currently received attention. Herein, mesophase pitch-based carbon foam (MPCF) with 3D interconnected pore structure was prepared through the high pressure pyrolysis of mesophase coal tar pitch. It is found that the 3D interconnected cellular pores of MPCF facilitate multiple reflections of electromagnetic waves, which results in the minimum reflection loss (RL_min) value of MPCF reaches −37.84 dB with the effective absorption bandwidth (EAB) of 5.44 GHz at a thickness of 2.70 mm, and the total average electromagnetic shielding effectiveness (SE_T) under 3.00 mm thickness achieves 26.52 dB in X-band. Subsequently, MPCF is activated by KOH to obtain activated carbon foam (A-MPCF). The average SE_T of A-MPCF achieves 103.00 dB for abundant nanopores on the pore cell walls, which leads to a transition from the multiple reflections of electromagnetic waves on the walls to diffuse reflection. Unfortunately, the reflection coefficient (R) of A-MPCF increases from 0.78 to 0.90. To reduce the R value, Fe₃O₄/A-MPCF was fabricated via the in situ growth of nano Fe₃O₄ on A-MPCF. Consequently, the R value of Fe₃O₄/A-MPCF was reduced from 0.90 to 0.74, whereas the MWA performance was only slightly decreased. This work proposes a simple strategy for simultaneously adjusting MWA and EMI shielding performances of materials.