Lignin-derived oxygenated aromatics, particularly phenols and aromatic ethers obtained through depolymerization, represent promising feedstocks for synthesizing high-density and high-heat-sink aviation fuels via alkylation-hydrogenation processes. This study systematically evaluates the catalytic performance of various zeolites (Hβ, HZSM-5, MCM-41 and HUSY) in the alkylation reaction of phenol with cyclohexanol. Characterization results demonstrate that HUSY zeolite showed superior catalytic activity compared to other zeolites, attributable to its favorable pore architecture and well-balanced acid site distribution that synergistically facilitate molecular diffusion and catalytic transformations. To further enhance the catalytic properties, HUSY zeolite was modified with citric acid at various concentrations and compared with those treated with NaOH and oxalic acid. The results revealed that citric acid treatment preserved the crystallinity of the zeolite while modulating its acid distribution and pore structure. All modified zeolites enhanced phenol alkylation activity. Notably, the HUSY-0.5M catalyst, which exhibited the highest medium-strong acid to total acid ratio, achieved superior catalytic performance, 80.4% conversion of phenol and 99.6% selectivity for alkylation products. The catalyst also exhibited high activity in the alkylation of various lignin-derived compounds, demonstrating its broad applicability. This work provides a new strategy for the valorization of lignin-derived phenols into high-value fuel precursors through alkylation.

As a key component of shale oil, petroleum fractions, and chemical products, the oxidative pyrolysis behavior of paraffin directly influences energy conversion efficiency and the direction of process optimization. A deep understanding of its oxidative pyrolysis mechanism is crucial for addressing wax deposition in oil and gas extraction, enhancing product selectivity in cracking processes, and advancing novel clean fuel technologies. Traditional experimental methods face challenges in capturing transient free-radical reaction pathways at high temperatures, whereas molecular dynamics simulations offer a powerful approach to bridge the research gap in elucidating atomic-scale dynamic mechanisms. This database is constructed based on high-precision molecular dynamics simulations, comprising oxidative pyrolysis trajectory data for three paraffin models featuring different straight-chain hydrocarbon distributions within the temperature range of 2100–2500 K. The COMPASS force field was employed to optimize the initial structures, and the ReaxFF reactive force field was used to simulate the oxidative pyrolysis process. The database includes atomic trajectories, species evolution information, and reaction network analysis results for both heating and isothermal cracking processes, with a total data volume of approximately 141 GB (including 150000 atomic configuration frames). The data is stored in a hierarchical directory structure, supporting multi-scale oxidative pyrolysis mechanism studies and providing atomic-scale dynamic evidence for revealing carbon chain length effects and temperature sensitivity.

It is crucial to develop arsenic removal adsorbents with strong sulfur resistance under middle-low-temperature flue gas conditions (<400 ℃). In this work, five Fe-Ce-La oxides were prepared by co-precipitation method, and FeCeLaO/SiO₂-Al₂O₃ composite adsorbents were prepared by coupling fly ash-based Si-Al carriers. The active components Fe-Ce-La oxides and Si-Al carriers were characterized by TPD, TG, XRF, BET and XPS, respectively. The effects of temperature, Si/Al ratio and FeCeLaO loading rate on the sulfur resistance were investigated. Results show that the SO₂ promotes the arsenic removal of Fe₂O₃, CeLaO and FeCeLaO. At 400 ℃, the arsenic removal efficiencies of the three oxides increase from 45.3%, 72.5% and 81.3% without SO₂ to 62.6%, 80.5% and 91.0%, respectively. The SO₂ inhibits the arsenic removal of La₂O₂CO₃ and FeLaO, and the inhibition effect is pronounced at high temperatures. The sulfur poisoning resistance of Si-Al carriers increases with the increase of Si/Al ratio. When the Si/Al ratio is increased to 9.74, the arsenic removal efficiency in the SO₂ environment is 13.9% higher than that in the absence of SO₂. Introducing FeCeLaO active components is beneficial for enhancing the SO₂ poisoning resistance of Si-Al carriers. The strong sulfur resistance of the FeCeLaO/SiO₂-Al₂O₃ composite adsorbent results from multiple factors: protective effects of Ce on Fe, La and Al; sulfation-induced generation of Ce³⁺ and surface-adsorbed oxygen; and strong surface acidity of SiO₂.

Under the backdrop of “Carbon Peak and Carbon Neutrality” (dual carbon) goal in China, the methane-carbon dioxide reforming reaction has attracted considerable attention due to its environmental benefits of converting two greenhouse gases (methane and carbon dioxide) into syngas and its promising industrial applications. Nickel (Ni)-based catalysts, with high catalytic activity, low cost, and abundant resources, are considered ideal candidates for industrial applications. In this article, three reaction kinetic models were briefly introduced, namely the Power-Law (PL) model, the Eley-Rideal (ER) model, and the Langmuir-Hinshelwood-Hougen-Watson (LHHW) model. Based on the LHHW model, the reaction kinetics and mechanisms of different catalytic systems were systematically discussed, including the properties of supports, the doping of noble metals and transition metals, the role of promoters, and the influence of the geometric and electronic structures of Ni on the reaction mechanism. Furthermore, the kinetics of carbon deposition and elimination on various catalysts were analyzed. Based on the reaction rate expressions for carbon elimination, the reasons for the high activity of transition metal iron (Fe)-doped catalysts and core-shell structured catalysts in carbon elimination were explained. Based on the detailed collation and comparative analysis of the reaction mechanisms and kinetic characteristics across diverse Ni-based catalytic systems, a theoretical guidance for the designing of high-performance catalysts was provided in this work.

The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine, aniline or quinoline in simulated fuels with basic nitrogen content of 1732 μg/g was evaluated separately. Furthermore, the effects of adsorption temperature, adsorption time and adsorbent dosage on their adsorptive denitrification performance were systematically investigated. The experimental results demonstrated that under a fixed adsorbent dosage of 0.05 g and a simulated fuel volume of 10 mL, the optimal removal efficiency for aniline was achieved at 30 ℃ within 30 min, whereas higher temperatures and longer times (40 ℃ and 40 min) were required for effective removal of pyridine and quinoline. Density Functional Theory (DFT) calculations were conducted via Materials Studio (MS) software to study the adsorptive denitrification mechanism of MIL-101(Cr) toward these three basic nitrogen-containing compounds. The simulation calculation results revealed that the interaction between pyridine and MIL-101(Cr) primarily involved coordination adsorption. In contrast, the interaction between aniline or quinoline and MIL-101(Cr) proceeded mainly through coordination, with additional contributions from π-complexation and hydrogen bonding. The overall adsorption strength order is pyridine > aniline > quinoline. During the adsorption process, pyridine and quinoline transfer electrons to the MIL-101(Cr) surface through the H→C→N→Cr³⁺ pathway, while aniline transfers electrons to the MIL-101(Cr) surface through various pathways, including N→Cr³⁺, N→C→Cr³⁺ and N→H→O. Furthermore, adsorption kinetics studies indicated that the adsorption processes for all three basic nitrogen-containing compounds followed the quasi second order kinetic models. The experimental results on the effect of benzene on the adsorptive denitrification performance of MIL-101(Cr)-0.5 demonstrated that benzene exerted a more significant impact on the adsorption of aniline and quinoline. Finally, the adsorbent was regenerated using ethanol washing. It was found that MIL-101(Cr)-0.5 retained stable denitrification performance after two regeneration cycles.

Catalytic decomposition of methane, which produces high-purity hydrogen and high-value-added carbon nanomaterials, has shown considerable potential for development and is expected to yield significant economic benefits in the future. However, designing catalysts that simultaneously exhibit high activity and long-term stability remains a significant challenge. Tuning the catalyst’s structure and electronic properties is an effective strategy for enhancing the reaction performance. In this work, a series of NixZr/ZSM-5 catalysts were prepared using the incipient wetness impregnation method, and the effect of Zr loadings on catalyst properties and performance was systematically investigated. The calcined and reduced catalysts were characterized by low-temperature N₂ adsorption-desorption, XRD, SEM, H₂-TPR and XPS. The results showed that the addition of Zr significantly increased the specific surface area of the catalyst and reduced the metal particle size. Smaller NiO particles were found to enter the pores of the HZSM-5 support, and electronic interactions between NiO and ZrO₂ markedly enhanced the metal-support interaction. The catalyst exhibited optimal catalytic performance at a Zr loading of 5%, achieving a maximum methane conversion of 68% at 625 °C, maintaining activity for 900 min, and delivering a carbon yield of 1927%. Further increasing the Zr loading yielded only limited improvements in catalytic performance. Characterization of the spent catalysts and carbon products via TEM, Raman spectroscopy, and TGA revealed that the introduction of ZrO₂ reduced metal sintering and promoted a shift in carbon nanofibers growth mode from tip-growth to base-growth. The mechanism of base-growth enabled the catalyst to maintain reaction activity for an extended period.

Cyclohexene is an important raw material in the production of nylon. Selective hydrogenation of benzene is a key method for preparing cyclohexene. However, the Ru catalysts used in current industrial processes still face challenges, including high metal usage, high process costs, and low cyclohexene yield. This study utilizes existing literature data combined with machine learning methods to analyze the factors influencing benzene conversion, cyclohexene selectivity, and yield in the benzene hydrogenation to cyclohexene reaction. It constructs predictive models based on XGBoost and Random Forest algorithms. After analysis, it was found that reaction time, Ru content, and space velocity are key factors influencing cyclohexene yield, selectivity, and benzene conversion. Shapley Additive Explanations (SHAP) analysis and feature importance analysis further revealed the contribution of each variable to the reaction outcomes. Additionally, we randomly generated one million variable combinations using the Dirichlet distribution to attempt to predict high-yield catalyst formulations. This paper provides new insights into the application of machine learning in heterogeneous catalysis and offers some reference for further research.

As one of the most promising new energy sources, hydrogen energy is expected to usher in a full-fledged “hydrogen economy” in the 21st century. Compared with traditional high-pressure gaseous and cryogenic liquid hydrogen storage methods, solid-state chemical hydrogen storage shows significant advantages in safety, high efficiency, and cost-effectiveness. Magnesium-based lightweight hydrogen storage materials have attracted widespread attention due to their high gravimetric hydrogen storage density (7.6%) and favorable reversibility. However, their sluggish reaction kinetics and stringent operating conditions (with H₂ release temperatures exceeding 350 °C and H₂ absorption pressures above 4 MPa) pose major challenges for practical applications. Domestic and international researchers have conducted in-depth studies to address these issues, achieving substantial progress in the modification of magnesium-based hydrogen storage alloys. This paper systematically elaborates on major modification techniques such as alloying, nanostructuring, and catalytic material doping, providing a comprehensive analysis of the strengths and limitations of each approach. Furthermore, it offers prospects for the future development of magnesium-based hydrogen storage materials by integrating current theoretical and experimental research findings.

The coupling reactions of methanol and long-chain alkanes (n-dodecane, n-tetradecane and n-hexadecane) over CHA-type molecular sieves were studied in a fixed bed reactor. Over SAPO-34 and SSZ-13, it was found that the induction period of methanol conversion was shortened by the introduction of long-chain alkanes. However, the addition of long-chain alkanes had little influence on the product distribution. Polymethylbenzenes and the derivatives were the main retained species on spent SSZ-13 catalyst, while adamantanes were the main retained species on SAPO-34. This indicates that coking species formation was mainly related to the further transformation of long-chain alkane/methanol coupling products at acid sites of the molecular sieve. These findings provide valuable information of long chain alkanes conversion and methanol reaction behavior of induction period over small pore CHA molecular sieves.

Propylene oxide (PO) is an important petrochemical materials used to produce downstream products such as propylene glycol (PG), polyether polyols, and dipropylene glycol (DPG). Among these, DPG is commonly used as a solvent for fragrances, cosmetics, food additives, and detergents, and can also be served as a moisturizer in cosmetics, showing broad application prospects. The distribution of DPG isomers in the products synthesized from PO and PG has a significant impact on the quality of the products. Therefore, conducting thermodynamic calculation on the reaction of PO and PG to synthesize DPG can provide a theoretical basis for practical operations and product distribution regulation. So, in this paper, the thermodynamic parameters of PO, 1,2-PG, H₂O, tripropylene glycol (TPG) and three isomers of DPG under different reaction conditions is calculated. Additionally, the $ {\Delta }_{{\mathrm{r}}}G $, $ {\Delta }_{{\mathrm{r}}}{H}^{} $ and lnK for four potential reactions at various reaction temperatures and pressures are calculated. By designing isodesmic reactions and combining the results of thermodynamic calculations, the $ {\Delta }_{{\mathrm{f}}}{H}^{\text{θ}} $ and $ {\Delta }_{{\mathrm{f}}}{G}^{\text{θ}} $ for the isomers of DPG are obtained, and the relative error is less than 7%. The results show that in the process of preparing DPG by PO and PG, when PO∶PG = 1, the reaction temperature ranges from 298.15 to 413.15 K, and the pressure ranges from 101.325 to 506.625 kPa, the reactions of $ {\mathrm{PO+PG}}\rightleftharpoons {\mathrm{DPG}} $ and $ {\mathrm{PO+DPG}}\rightleftharpoons {\mathrm{TPG}} $ are thermodynamically spontaneous. While the reactions of $ {\mathrm{PG+PG}}\rightleftharpoons {\mathrm{DPG+{H}_{2}O}} $ and $ {\mathrm{PG+DPG}}\rightleftharpoons {\mathrm{TPG+{H}_{2}O}} $ are thermodynamically unspontaneous. The optimal reaction temperature and pressure are 413.15 K and 101.325 kPa. The thermodynamic stability of the three isomers is DPG1>DPG2>DPG3 under standard conditions. The accuracy of the computational results is verified through experimental design, and based on this, the factors affecting product distribution are analyzed.