Molecular Catalysis
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2026
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IF 4.3
Xiaofei Ma,Shijiao Hao,Hui Jiang,Weiqian Qi,Hefang Wang
Cu-Al mixed oxide catalysts (CxA-LDO), prepared via calcination of layered double hydroxides (LDHs) precursors, were investigated for the transesterification of propylene carbonate (PC) with methanol to dimethyl carbonate (DMC). Characterization demonstrated that calcination temperature and the Cu/Al molar ratio critically influence the surface basicity properties and structural stability. Under optimized conditions (80 °C, 2 h, 2.0 wt% loading, MeOH/PC = 10:1), the C 0.5 A-400-LDO catalyst achieved 57.93% PC conversion and 57.29% DMC yield (TON = 28.94). Surface basicity was identified as the key governing factor for the reaction. This conclusion is supported by a strong correlation observed between the reaction rate and the number of total basic sites. However, the catalyst deactivated significantly over six cycles (PC conversion dropped from 57.93% to 47.2%), which ICP-AES analysis unambiguously attributed to significant copper leaching (8.1 wt.% net loss) rather than sintering. Kinetic analysis revealed a complex reaction mechanism that could be simplified to pseudo-first-order reaction behavior. The activation energies were determined to be Ea( k + ) = 51.61 kJ·mol -1 for the forward reaction and Ea(k - ) = 55.34 kJ·mol -1 for the reverse reaction. Concurrently, a hybrid genetic algorithm-optimized backpropagation (GA-BP) neural network was developed. Compared to conventional BP, the GA-BP model demonstrated superior predictive accuracy (R 2 = 0.997 for training set and 0.977 for testing set) and exhibited significantly reduced error metrics. This study not only contributes to the fundamental understanding of base-catalyzed transesterification but also introduces a synergistic experimental-computational strategy applicable to rational catalyst design.
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JOURNAL OF ALLOYS AND COMPOUNDS
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2026
·
IF 6.7
Guowei Zhang,Zhanhui Peng,Xiaobin Zhou,Qingqing Li,Junjie Meng,Di Wu,Lingling Wei,Pengfei Liang,Zupei Yang,Xiaolian Chao
Oxygen vacancies in (Al x In 1- x ) 0.0025 Nb 0.0025 Ti 0.995 O 2 ceramics are regulated by tuning the Al 3+ /In 3+ acceptor ratio at a fixed Nb 5+ donor content. • The sample with x = 0.4 achieves optimal dielectric performance: ultrahigh permittivity 2 × 10 4 and low dielectric loss ~0.05 over broad frequency and temperature ranges. • Al 3+ enrichment contracts the rutile lattice, reduces oxygen vacancies, and modulates Ti 3+ states and local lattice distortion. • Impedance, modulus and Arrhenius analyses verify thermally activated Ti 3+ /Ti 4+ carrier hopping and oxygen vacancy related dielectric relaxation in the ceramics. • Oxygen-vacancy dipoles and IBLC/SBLC interfacial polarization synergistically yield colossal permittivity in grain/grain-boundary heterostructures. TiO 2 -based colossal permittivity ceramics show promising potential for energy storage applications and sensing due to their superior dielectric performance and tunable defect structures. (Al x In 1− x ) 0.0025 Nb 0.0025 Ti 0.995 O 2 ceramics were fabricated via a solid-state reaction method, aiming to tailor oxygen vacancy defects through acceptor-ion substitution. With increasing Al content, the E g Raman mode exhibits a pronounced shift, indicating significant modulation of local lattice distortion and oxygen-vacancy concentration. Remarkably, the composition with x = 0.4 an excellent balance between dielectric permittivity and loss, exhibiting a dielectric constant of ~ 2 × 10 4 and a low dielectric loss of ~0.05. Detailed impedance and modulus analyses reveal that the observed dielectric relaxation originates from thermally activated Ti 3+ /Ti 4+ hopping and oxygen vacancy related defect responses. Combined with the electrically heterogeneous microstructure consisting of semiconducting grains and insulating grain boundaries, the colossal permittivity behavior is primarily attributed to an IBLC/SBLC-related polarization mechanism. Overall, a high dielectric constant can be achieved via defect engineering and triple doping modulation, providing a viable strategy for the design of next-generation dielectric capacitors.
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SEPARATION AND PURIFICATION TECHNOLOGY
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2026
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IF 9.1
Chang Liu,Liting Wang,Lu Wang,Heyang Sun,Yakun Wang,Zhiyong Guo
Ferrihydrite with different Al contents was prepared for norfloxacin degradation. • A total of 24 degradation products were identified and 3 pathways were proposed. • The ECOSAR prediction and inhibition zone tests were used for toxicity analysis. • Strategies for removing pollutants using Fe Al mineral catalysts are proposed. The high surface area and reactivity of ferrihydrite nanoparticles facilitate the transformation of contaminants. However, the interaction mechanisms between Al-substituted reconstituted ferrihydrite (Al-Fh) catalysts and contaminants are not well understood, which limits our ability to predict and optimize their environmental reactivity. In this study, we focused on the typical fluoroquinolone antibiotic, norfloxacin (NOR), and investigated its degradation characteristics and mechanisms in five Al-Fh catalytic systems under three pH conditions. It was confirmed that pH regulated the molecular configuration and charged distribution of NOR by density functional theory calculations. This affected the selection of the degradation pathway and the efficiency of electron transfer. The inhibition zone tests for Staphylococcus aureus and Escherichia coli showed that the diameters decreased by 20.44 mm and 18.39 mm, respectively. The predicted toxicity of NOR and its degradation products showed that over 80% of the degradation products were harmless substances, and the toxicity of the products was minimal at pH = 7.5, posing less potential risk to the ecological environment. The findings of this study contribute to a deeper understanding of the interaction mechanisms between Al-Fh catalysts and fluoroquinolone antibiotics, and provide critical insights to mitigate the environmental risks posed by these emerging contaminants. Download: Download high-res image (135KB) Download: Download full-size image
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Materials
·
2026
·Vol. 19
·期 4
·824
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IF 3.7
Cheng Zhang,Qiwei Ran,Jianjun Li,Pengfei Jin,Guangyu He,Jinfeng Huang,Congzhen Wang
HighlightsWhat are the main findings?The critical ignition temperature and oxygen pressure of Ti1−xAlxalloys increase as Al content increases from 20 at% to 70 at%.The combustion rate of Ti1−xAlxalloys increases from 11.85 ± 0.13 mm·s−1to 14.05 ± 0.09 mm·s−1as Al content increases from 20 at% to 70 at%.The influence of Al content on the ignition conditions and combustion rate is attributed to multiple factors involving bonding energy, melting temperature, and heat release.What are the implications of the main findings?A higher Al content increases the volume fraction of intermetallic phases, which improves the ignition conditions by strengthening the bonding character.A higher Al content accelerates the combustion kinetics by increasing the heat release during oxidation and reducing the melting temperature at the solid–liquid interface.These findings provide theoretical and data support for the safe use of intermetallic compounds and the design of new generation intermetallic compounds.Titanium aluminide intermetallics have gained considerable attention as high-temperature structural materials for aerospace applications, but are susceptible to “titanium fire” under extreme service conditions. The role of Al elements on the combustion behavior of titanium aluminide intermetallics remains not fully understood. Herein, the influence of Al content on the ignition critical condition and burning rate of Ti1−xAlxalloys was investigated by using promoted ignition combustion (PIC) tests under oxygen-enriched atmosphere. Results indicated that the critical oxygen pressure of Ti1−xAlxalloys increases from 0.11 MPa to 0.23 MPa, and the ignition temperature under oxygen pressure of 0.41 MPa increases from 1059.5 ± 4.8 K to 1120.4 ± 2.5 K as Al content increases from 20 at% to 70 at%. However, the combustion rate increases from 11.85 ± 0.13 mm·s−1to 14.05 ± 0.09 mm·s−1as Al content increases from 20 at% to 70 at%. Moreover, the activation energy for ignition increases from 105.44 kJ·mol−1to 153.04 kJ·mol−1as Al content increases from 20 at% to 70 at%. According to the microstructure analysis after combustion, the influence of Al content on the ignition activation energy and burning rate is attributed to multiple factors involving bonding energy, melting temperature, and heat release.
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高影响因子
CHEMICAL ENGINEERING JOURNAL
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2026
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IF 12.5
Penghui Yang,Cong Luo,Huizhe Wu,Zhen Du,Bo Liu,Xiaoshan Li,Fan Wu,Zewu Zhang,Liqi Zhang
The rapid sintering and performance degradation of calcium-based adsorbents during cyclic CO 2 capture represent a major bottleneck limiting their large-scale application. While ball milling combined with inert oxide doping is an effective anti-sintering strategy, most studies focus on single-oxide doping systems using high-purity materials. In industrial applications, cost-effective Al 2 O 3 and SiO 2 -rich minerals or composite supports are commonly used as dopant sources. However, the synergistic mechanism between ball milling and such multi-component co-doping remains poorly understood, hindering the rational design of high-performance adsorbents. To address this, we investigate the synergistic modification mechanism of ball milling with Al 2 O 3 and SiO 2 co-doping. The results indicated that the synergistically modified sample (80Ca-10Al/10Si) exhibited excellent sintering-resistant stability, retaining a CO 2 capture capacity remaining at 0.36 g CO 2 /g adsorbent after 50 cycles. And ball milling achieved nanoscale homogeneous dispersion of Al and Si components within the CaO matrix. This subsequently facilitated the in-situ formation of an interwoven composite inert skeleton consisting of Ca 3 Al 2 O 6 and CaSiO 3 during cycling. This structure effectively pinned the CaO grain boundaries, suppressing high-temperature sintering. Concurrently, the modification increased the surface oxygen vacancy concentration, specific surface area and pore volume of the adsorbent. This change reduced the activation energy of the fast reaction stage by more than 40%, and consequently, a marked improvement in reaction kinetics. This work elucidates the synergistic mechanism of ball milling and multi-component doping in constructing a sintering-resistant nanocomposite structure, providing a new approach for designing calcium-based CO 2 adsorbents with high stability and reactivity.
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JOURNAL OF COLLOID AND INTERFACE SCIENCE
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2025
·
IF 9.7
Hongjiang Peng,Yanyu Song,Gongjie Hua,Jinhong Wu,Fuwen Liu,Kuangfei Lin,Cong Lu
Peroxymonosulfate (PMS) activation through non-radical pathways exhibits high efficiency and selectivity for pollutant degradation. However, the complex regulation of catalytic active centers makes the generation of 1 O 2 challenging. In this work, Beta zeolite with uniformly dispersed Al-Ov-Co active sites (Co-Beta zeolite) was synthesized via a simple impregnation method, which exhibits excellent 1 O 2 steady-state generation concentration (2.46 × 10 −11 M) at extremely low doses (0.05 g/L). Compared with the original Co 3 O 4 , Co-Beta zeolite displays significantly enhanced PMS activation efficiency, and the apparent reaction rate constant for degrading tetracycline hydrochloride (CTC) increases by 4.7 times. Pyridine infrared characterization confirms that cobalt ions occupy the Brønsted acid sites of the Beta zeolite and undergo proton exchange with them. Accompanied by the redistribution of electrons during the calcination process, some lattice oxygen in the material is removed to form Al-Ov-Co sites. The proportion of Co 2+ in the Al-Ov-Co sites dramatically increases, thereby ensuring efficient activation of PMS. As PMS is adsorbed onto the Al-Ov-Co sites, the H atom of PMS directly bonds with the O atom in Co-Beta zeolite, while the O atom in PMS forms a bond with Co 2+ . After the H O and S O bonds of PMS are broken, abundant 1 O 2 is produced. In practical application evaluation, Co-Beta zeolite shows satisfactory anti-interference ability, reliable cycling stability and acceptable metal leaching. This work inspires the design of highly-dispersed Co 2+ to promote non-radical pathways for PMS-activated water purification.
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Journal of Energy Chemistry
·
2025
·
IF 14.9
Meina Tan,Jingming Ge,Yang Qin,Jiaxin Luo,Yiping Wang,Fazhi Zhang,Xuhui Zhao,Xiaodong Lei
Aqueous hybrid-ion batteries (AHBs) are a promising class of energy storage devices characterized by low cost, high safety, and high energy density. However, aqueous Cu-Al hybrid-ion batteries face challenges such as sluggish reaction kinetics and severe structural collapse of cathode materials, which limit their practical application. Here, a high-performance aqueous Cu-Al hybrid-ion battery is developed using aluminum pre-inserted Cu 9 S 5 (Al-Cu 9 S 5 ) as the cathode material, derived from CuAl-layered double hydroxide (CuAl-LDH). The Al 3+ pre-intercalation strategy narrows the band gap, enhancing electron transport and improving electrochemical kinetics. The battery exhibits excellent rate performance (463 and 408 mA h g −1 at current densities of 500 and 1000 mA g −1 , respectively) and good cycle stability (with a capacity retention ratio of 81% after 300 cycles at a current density of 1000 mA g −1 ). Its performance surpasses that of most reported Al-ion batteries. Ex situ characterization and density functional theory (DFT) calculations reveal that the pre-intercalated Al 3+ in Al-Cu 9 S 5 participates in the reversible embedding/removal of Al ions during charge/ discharge processes. These findings provide valuable insights for designing pre-intercalated cathodes in aqueous Cu-Al hybrid-ion batteries with stable cycle life.
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Materials Horizons
·
2025
·
IF 10.7
Yuzhang Xiao,Zhi Gao,Weihao Lin,Guangyao Yang,Sikai Peng,Yihong Tong,Weiliang Peng,Bin Yuan,Renzong Hu,Wei Min Huang
In the recycling process of spent lithium-ion batteries (SLIBs), rapid and effective separation of cathode material and current collector aluminium (Al) foil is a significant and difficult step. However, traditional separation methods have some drawbacks including high energy consumption, expensive and toxicity. In this study, we select oxalic acid (OA), a green and low-cost simple organic acid, as the separating agent. Within 10 minutes oxalic acid treatment, above 99% of the nickel-manganese-cobalt (NCM) cathode materials are separated from current collector Al foil. The mechanism analysis shows that the reaction of oxalic acid with the surface of Al foil can destroy the connection between Al foil and adhesive, while the oxalate protective layer formed on the surface of NCM cathode material prevent further corrosion of NCM cathode material, maintaining a good structural integrity. This green and efficient separation method provides an economical and viable solution for SLIB regeneration or upcycling.
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Journal of Materials Chemistry A
·
2025
·
IF 9.5
Yile Zou,Hui Liu,Ruizhi Li,Jing Liu,Chenyao Wu,Zhao Sun,Yaning Zhang
Chemical looping steam methane reforming (CLSMR) is an efficient technology for syngas and hydrogen production, but its progress is hindered by catalyst activity and stability limitations. This study develops highly reactive Ca2NixAlyFe2−x−yO5 oxygen carriers, with Ni and Al doping significantly enhancing performance. At 850 °C, the Ca2Ni0.1Al0.2Fe1.7O5 carrier achieves excellent results: CO selectivity of 89.75%, syngas yield of 6.18 mmol g−1, and pure hydrogen yield of 4.40 mmol g−1 during the steam oxidation stage, with no carbon deposition and stable performance over 15 cycles. Ni doping enhances the catalytic activity, whereas Al doping promotes the formation of oxygen vacancies. Their synergistic effect enhances active site density and oxygen transport, boosting overall catalytic efficiency and enabling high-yield syngas and hydrogen co-production. Density functional theory (DFT) calculations indicate that the upward shift of the O-2p band center reflects enhanced reactivity of lattice oxygen, while adjustments in the Fe–O–Fe bond angles within FeO4 and FeO6 groups further optimize the migration pathways of oxygen ions. Co-doping with Ni and Al reduces the oxygen vacancy formation energy of the Ca2Fe2O5 oxygen carrier from 3.35 eV to 2.04 eV, and decreases the oxygen migration energy from 1.36 eV to 1.02 eV, demonstrating its facilitation in oxygen mobility and migration. Additionally, the synergistic interaction between oxygen vacancies and Brønsted acid sites further enhances reaction efficiency.
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JOURNAL OF ALLOYS AND COMPOUNDS
·
2019
·
IF 4.175
Chuandong Wu,Ruoyu Shi,Guoqiang Luo,Jian Zhang,Qiang Shen,Zhanghua Gan,Jing Liu,Lianmeng Zhang
The current study explores Al-Zn-Mg alloy reinforced with a high weight fraction of B 4 C particles as a model system to elucidate the relationship between the microstructure and mechanical behavior of submicron-grained, precipitation strengthened Al-based metal matrix composites (MMCs). Our results indicate that the incorporation of high weight fraction of B 4 C reinforcement particles can lead to a high dislocation density within the Al grains. Under identical aging condition, this results in an acceleration of the global precipitation kinetics compared to those of the unreinforced counterparts. The microstructures of the consolidated material and heat-treated material were characterized by a high density of plate-like η/η′, and some coarse “fiber-like” precipitates. The “fiber-like” precipitates were identified to be incoherent η 2 or η 4 precipitates. To elucidate the mechanical behavior of the composite, the contributions from various strengthening mechanisms were estimated using existing relationships. In addition, the effects of the reinforcement particles and precipitates on the fracture mechanisms are discussed.
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Progress in Natural Science-Materials International
·
2021
·Vol. 31
·期 1
·152-158
·
IF 3.607
Zhonghui Sun,Jia Zhou,Qingan Zhang
A new MgH 2 –PrF 3 –Al–Ni composite was prepared by ball milling under hydrogen atmosphere. After initial dehydrogenation and rehydrogenation, Pr 3 Al 11 , MgF 2 , PrH 3 and Mg 2 NiH 4 nanoparticles formed accompanying the main phase MgH 2 . The hydrogen absorption-desorption properties were measured by using a Sieverts-type apparatus. The results showed that the MgH 2 –PrF 3 –Al–Ni composite improved cycle stability and enhanced hydrogen desorption kinetics. The improvement of hydrogen absorption-desorption properties is ascribed to the synergetic effect of the in situ formed Pr 3 Al 11 , MgF 2 , PrH 3 and Mg 2 NiH 4 nanoparticles. This work provides an important inspiration for the improvement of hydrogen storage properties in Mg-based materials.
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CERAMICS INTERNATIONAL
·
2021
·Vol. 47
·期 18
·26310-26318
·
IF 4.527
Hao Liu,Chuang Jie,Zhongzhuang Zhang,Zhoufu Wang,Yan Ma,Xitang Wang,Honghong Wang,Ke Wu,Guoqiang Zheng
A study of magnesia refractories containing glucose, citric acid, and metallic Al and their influences on structure, mechanical strength , and thermal shock resistance , is presented. Combined with thermodynamic calculation, microstructure, and properties analysis, the results show that formation of gluconates and citrates from the introduced glucose and citric acid enhanced the bonding of raw materials and the curing strength of samples. The pyrolysis of gluconates and citrates, and the oxidation and nitridation of metallic Al had significant effects on the microstructural evolution of magnesia refractories after high temperature treatments, mainly AlN and MgAl 2 O 4 whiskers in pores and particle gaps. The formation and development of whiskers give rise to samples improved toughness and thermal shock resistance. Increasing the metallic Al content from 0 wt% to 2 wt% enhanced the fracture surface energy of samples heat treated at 1400 °C from 82.22 kJ/m 2 to 119.75 kJ/m 2 . Meanwhile, after three thermal-shock cycles, the residual strength ratios of heat treated samples were elevated from 52.8% to 67.9%. On the basis of influences of phase transformation on the structure and properties of samples at different temperatures, considering the structural compactness and ability to withstand external stress for magnesia refractories used in metallurgical field, it is suggested that when glucose and citric acid are used as binders, the addition of metallic Al should be less than 3 wt%.
研究领域:
材料科学
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陶瓷
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耐火材料
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热力学
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微观结构分析
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