CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
·
2026
·
IF 2.2
Junjie Shi,Tongzhi Liu,Yandong Li,Yumo Zhai,Bin Yu,Jianbo Zhang,Min Chen,Jing Xu,Jingxiong Gao,Shuyi Wu,Ning Wang,Yun Huang,Jianzhong Li
Phase equilibria in the CaO-SiO 2 -TiO 2 system with 5-10 wt% Fe 2 O 3 addition were experimentally determined at 1300 °C in air. • Isothermal sections of the pseudo-quaternary system were constructed, supplying key experimental data for thermodynamic database optimization. • Fe 2 O 3 addition alters the liquid-CaTiO 3 phase equilibrium relationship and affects the distribution of Ti-bearing primary phase fields. • Experimental phase equilibrium data provide valuable information for thermodynamic database optimization. • The results provide a thermodynamic basis for optimizing Fe 2 O 3 addition in the selective crystallization of Ti-bearing blast furnace slag. Optimizing the Selective Crystallization and Phase Separation (SCPS) process is essential for improving the resource utilization of titanium-bearing blast furnace slag. However, the influence of Fe 2 O 3 addition on the phase equilibria of the CaO-SiO 2 -TiO 2 system remains insufficiently understood, particularly in Fe 2 O 3 -containing titanium-bearing slag systems. In this work, phase equilibria in the CaO-SiO 2 -TiO 2 system with 5 and 10 wt% Fe 2 O 3 additions were systematically investigated at 1300 °C in air using high-temperature equilibrium-quenching experiments, followed by characterization with XRD, SEM-EDS, and EPMA, along with thermodynamic calculations. Special attention was given to the influence of Fe 2 O 3 on the liquid-phase region and the liquid-CaTiO 3 two-phase coexistence region. The results show that the liquid region expands with increasing Fe 2 O 3 content, confirming its strong fluxing effect through stabilization of the liquid slag phase. Moreover, Fe 2 O 3 addition alters the liquid-CaTiO 3 phase equilibrium relationship and affects the distribution of Ti-bearing primary phase fields. Significant discrepancies were observed between the experimentally determined liquid-phase boundaries and FactSage predictions, with FactSage predicting a smaller liquid-phase region than that determined experimentally. The phase equilibrium data obtained in this study provide essential experimental information for thermodynamic model refinement of Fe 2 O 3 -containing CaO-SiO 2 -TiO 2 systems and offer theoretical guidance for optimizing the SCPS process and titanium-rich slag utilization.
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高影响因子
APPLIED CATALYSIS B-ENVIRONMENTAL
·
2026
·
IF 19.7
Yutao Chen,Jihui Xiang,Jinmin Xie,Xinyu Wang,Zeyu Jiang,Yanfei Jian,Mudi Ma,Chi He
SO 2 exhibits opposite effects on C 3 H 8 oxidation over Pd/SiO 2 and Pt/SiO 2 . • O 2 concentration regulates sulfur species evolution and SO 2 tolerance. • Sulfate species block Pd active sites and induce Pd particle sintering over Pd/SiO 2 . • Pt-O-O-S structures on Pt/SiO 2 promote C 3 H 8 adsorption and C-H cleavage. The oxygen concentration in industrial C 3 H 8 -containing exhausts fluctuates significantly (from 0.5 to 18 vol%). However, the intrinsic effect of SO 2 on catalytic C 3 H 8 oxidation under diverse oxygen conditions is greatly overlooked, leading to a discrepancy in the SO 2 tolerance of developed catalyst between laboratory and real-world emission conditions. Herein, the influences of oxygen contents on sulfur species distribution and subsequent sulfur tolerance of typical Pd/SiO 2 and Pt/SiO 2 catalysts during C 3 H 8 oxidation were systematically explored. Experimental results reveal that the oxygen concentration dramatically affects the types and contents of sulfur species over catalysts. For Pd/SiO 2 , SO 2 tends to be converted into sulfate (SO 4 2- ) species to cover the Pd 0 active sites and causes Pd particle sintering, thereby inhibiting the C 3 H 8 adsorption and oxidation. In sharp contrast, sulfite (SO 3 2- ) species form on Pt/SiO 2 , leading to a novel Pt-O-O-S active interface that enriches the adjacent Pt site with electrons, promoting C 3 H 8 adsorption and C-H cleavage and further enhancing catalytic activity. As oxygen concentration decreases, the impact of SO 2 on catalytic performance becomes more pronounced. Under the oxygen-lean conditions, Pd particles sintering caused by SO 2 is the most severe at 1 vol% O 2 , causing an 80 °C temperature increasing in 90% C 3 H 8 conversion; however, the contents of SO 3 2- species and Pt-O-O-S structures on Pt/SiO 2 are elevated, facilitating C 3 H 8 adsorption and activation. Our findings enrich the understanding of SO 2 behavior under different industrial conditions, providing a theoretical basis for the design of SO 2 -tolerant catalyst in diverse application scenarios. Download: Download high-res image (178KB) Download: Download full-size image
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高影响因子
CERAMICS INTERNATIONAL
·
2026
·
IF 6
Xibo Du,Zhangyang Xu,Jielei Tu,Jiahui Hou,Jiancheng Cui,Lingfu Kong,Lingxi Lei,Shengyao Huang,Kangyong Liu,Mengxing Li
Oxide composite coatings with tunable refractive index, high optical transparency and self-cleaning functionality are important for advanced glass-based optical and photovoltaic applications. In this work, TEOS-regulated TiO 2 @SiO 2 interfacial coatings were fabricated by a sol–gel dip-coating route to construct multifunctional antireflective coatings for photovoltaic glass. The effect of TEOS content on the SiO 2 shell/network formation around TiO 2 nanoparticles was systematically investigated. Increasing TEOS content improved particle dispersion, promoted TiO 2 @SiO 2 interfacial construction, reduced coating roughness and tuned the effective refractive index from 2.19 to 1.47. Based on this interfacial regulation, a three-layer coating consisting of a TiO 2 @SiO 2 bottom layer, a hybrid intermediate layer and an HMDS-modified SiO 2 top layer was designed as a multilayer optical architecture with sequential refractive-index variation. The optimized coating exhibited an average transmittance of 96.50% over 380–1800 nm. In addition, the TiO 2 -containing interfacial layer endowed the coating with photocatalytic self-cleaning behavior, enabling optical recovery after methylene-blue contamination under UV irradiation. An accelerated thermal-cycling aging test conducted in accordance with the relevant IEC 61215 procedure, together with abrasion testing, showed limited optical losses under the applied laboratory conditions. When applied to mini crystalline silicon photovoltaic modules, the coated glass increased the short-circuit current density and power conversion efficiency by 8.86% and 8.84%, respectively, in relative terms. This work demonstrates that TEOS-regulated TiO 2 @SiO 2 interfacial engineering is an effective strategy for developing self-cleaning antireflective coatings with laboratory-scale optical stability for photovoltaic cover glass.
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高影响因子
ENERGY & FUELS
·
2026
·Vol. 40
·期 35
·19600-19613
·
IF 6
Dai Xinrui,Lin Min,Wang Hua,Zhu Xing
High-loading chromium oxide catalysts are attractive
for the dehydrogenation
of ethylbenzene (EB) to styrene (ST), but the migration, aggregation,
and irreversible restructuring of Cr species during high-temperature
calcination and reaction often reduce active-site accessibility and
accelerate catalyst deactivation. Herein, we report a reverse double-solvent
strategy to construct a shape-preserving mesoporous SiO 2 framework within a Cr-MOF precursor, yielding a Cr@Si-6 catalyst
in which Cr 3+ -rich nanoscale Cr 2 O 3 domains and highly dispersed chromate-like Cr 6+ species
are stabilized within a silica cage-like network. This architecture
integrates three complementary structural features: the homogeneous
Cr distribution inherited from the MOF precursor, physical confinement
by the mesoporous SiO 2 framework, and chemical anchoring
with electronic regulation through Cr–O–Si interfacial
linkages, thereby reconciling high Cr loading with high dispersion.
Structural and spectroscopic characterizations show that the SiO 2 skeleton suppresses long-range Cr migration, aggregation,
and the development of bulk-like Cr 2 O 3 domains,
while Cr–O–Si interfacial coupling regulates the local
coordination and electronic environment of the Cr species and strengthens
their resistance to reduction-induced restructuring. In the chemical
looping oxidative dehydrogenation of ethylbenzene (EB-CL-ODH), lattice
oxygen participates in EB conversion during the reduction step, followed
by regeneration of the reduced catalyst in a separate O 2 oxidation step. Cr@Si-6 achieves 80% EB conversion, 91% ST selectivity,
and 73% ST yield at the moderate temperature of 450 ° C, outperforming
directly calcined Cr-MOF-600 and conventional Cr/SiO 2 ,
while maintaining an ST selectivity above 90% with no obvious decay
in EB conversion over 40 redox cycles. Postreaction XRD, Raman, TG/DTG,
GC–MS/TIC, and SEM/EDS analyses further show that the confined
Cr 2 O 3 /SiO 2 architecture is largely
preserved and that reaction-induced carbonaceous and heavy organic
deposits can be substantially removed through oxidative regeneration.
This work demonstrates that integrating MOF-derived Cr distribution,
mesoporous silica confinement, and Cr–O–Si interfacial
regulation provides an effective strategy for constructing high-loading,
highly dispersed, and regenerable Cr-based oxygen carriers for moderate-temperature
EB-CL-ODH.
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高影响因子
RADIATION PHYSICS AND CHEMISTRY
·
2026
·
IF 3.5
Asmae Mimouni,Mohammed F. Alotiby,Hesham Y. Amin,M.S. Sadeq
Understanding the composition–structure–property correlation in glasses is essential for tailoring their optical and radiation shielding performance. In this work, we introduce an investigation of nickel-doped sodium borosilicate glasses with fixed NiO content (2 mol%) by substituting SiO 2 for B 2 O 3 , providing new insight into the role of mixed network formers in tuning optical, nonlinear optical, and gamma-ray shielding properties. The glass samples were synthesized via the conventional melt-quenching method. Optical absorption spectra exhibited characteristic ligand-field transitions of Ni 2+ ions. Also, there is a noticeable blue shift of the absorption edge with increasing SiO 2 content. Consequently, the optical band gap increased from 3.28 to 3.44 eV, reflecting enhanced network polymerization and stronger Si–O bonding. Moreover, the nonlinear optical parameters, including nonlinear refractive index and third-order nonlinear susceptibility, decreased with SiO 2 enrichment, which is attributed to reduced electronic polarizability arising from increased network rigidity. Furthermore, radiation shielding parameters—including mass and linear attenuation coefficients, half-value layer, mean free path, and effective atomic number—showed systematic composition-dependent variation. Notably, improved attenuation efficiency with increasing SiO 2 content is correlated with increased density and modified structural packing of the glass network. Among the investigated compositions, the SiO 2 -rich sample (NaBNiSi-40) exhibited superior shielding efficiency and a lower half-value layer compared to conventional shielding materials. These findings demonstrate that controlled manipulation of mixed glass formers offers an effective strategy for designing multifunctional materials with optimized optical and radiation shielding performance.
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高影响因子
Microstructures
·
2026
·Vol. 6
·期 3
·N
·
IF 8.5
Xiaodong Qian,Mei Wan,Yanan Hou,Congling Shi,Lei Chen,Honglei Che,Jingyun Jing,Jian Li,Ye-Tang Pan
Microstructure manipulation represents a fundamental strategy for enhancing material properties. Herein, a new-type flame-resistant material with core-shell architecture (APP@PEI@SiO2@MXene) is prepared by iterative deposition of self-assembled monolayers, enabling microstructural control of ammonium polyphosphate (APP) via sequential coating with polyethyleneimine (PEI), SiO2, and MXene. Then the flame retardants were incorporated into thermoplastic polyurethane (TPU) at a loading of 15 wt.%, this meticulously designed microstructure enables the composite to exhibit significantly improved fire safety. The composite exhibits a markedly increased high-temperature char residue under both air and nitrogen atmospheres, indicating improved thermal resilience and char formation capacity. Thermal stability analysis of the material reveals that the coated APP enables TPU composites to engender a carbonaceous stratum of heightened tenacity. Cone calorimetry tests indicate that, compared with pure TPU, TPU/APP-1BL composites exhibit sharp declines of 87.90% in total heat release (THR) and 76.79% in the peak heat release rate (pHRR), with concurrent effective control of smoke/toxic gas emissions. Moreover, the flame-retardant effects of multi-layer coated APP are notably better than those of single-layer coated APP. Mechanistic studies reveal that the flame-retardant performance chiefly originates from the synergistic interplay of solid and vapor-stage pathways. This work highlights the critical role of microstructure design in the creation of high-performance fire-resistant polymers.
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高影响因子
COMPOSITES PART B-ENGINEERING
·
2026
·
IF 14
Mengmeng Yang,Qiong Wu,Wei Hu,Cao Wu,Hailiang Deng,Min Li,Mingling Li,Zhaofeng Chen
The rapid development of modern transportation and industrialization has caused serious traffic noise pollution and energy consumption, posing a huge burden on the global economy, ecological environment, and human health. However, the narrow absorbing band, high density and poor mechanical durability of the sound-absorber and thermal insulation materials significant obstacles to its practical application. Herein, environment-friendly bacterial cellulose (BC) as the dispersant and binder to in-situ crosslinked SiO 2 nanofibers, resulting in SiO 2 /BC nanofibrous aerogel with dual-network via freeze drying. The hydrogen bonding within the BC allows SiO 2 nanofibers to hinge effectively, establishing a stable primary framework integrated with an in-situ secondary network. Benefit from synergistic effect of dual structure, the prepared aerogel exhibits 80% excellent compression recovery performance, with excellent fatigue resistance. Owing to their unique hierarchical, aerogel display superior low-frequency sound-absorbing capabilities and a high noise-reduction coefficient of 0.511. In addition, the dual network cell wall of aerogel provides large number of additional tortuous solid conduction paths for heat transfer, which showing ultralow thermal conductivities 28.14 mW/(m·K). Combined with the excellent mechanical performance, low thermal conductivity and excellent sound-absorption ability make it a promising material for heat insulation and acoustic absorption.
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高影响因子
FUEL
·
2026
·
IF 7.8
Haoxuan Tan,Jianhao Jiao,Yun Zu,Qiang Li,Yucai Qin,Ye Yang,Kai He,Zhongxing Geng,Lijuan Song
Silica-supported tungsten oxides (WO x /SiO 2 ) as industrial catalysts are widely applied for the metathesis of ethylene and butylene to propylene, yet often suffer from limited dispersion and stability due to ill-defined interactions between tungsten species and surface silanols microenvironment of silica support. In this work, the type and density of specific surface silanols in silica were successfully tailored by precisely controlling thermal pretreatment temperature. Multiple advanced characterizations and theoretical calculations revealed that vicinal-silanol-rich surface microenvironments were strongly associated with the formation of highly dispersed and stable isolated dioxo W (VI) -O-Si structure, while effectively suppressing the formation of less-active W-O-W aggregates. Under the comparable conditions, the optimized WO x /SiO 2 ‑ 550 catalyst with rich W (VI) -O-Si sites delivered an enviable propylene yield of over 67.9% in the olefin metathesis with a lower deactivation rate (0.069 h −1 ), far outperforming conventional catalysts. Moreover, the catalyst demonstrated satisfactory long-term stability over 200 h on stream and partial activity recovery upon oxidative regeneration. Mechanistic studies further suggested that the dioxo W (VI) -O-Si structure enhanced the adsorption and activation of olefins and favored the formation of surface species consistent with literature-proposed metal‑carbene intermediates, thereby improving both catalytic activity and propylene selectivity. These findings provide a fundamental understanding and a practical strategy for the rational design of highly-dispersed and stable supported tungsten catalysts for olefin metathesis.
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高影响因子
JOURNAL OF POLYMER RESEARCH
·
2026
·Vol. 33
·期 8
·337
·
IF 3.5
Wang Kai,Li Aiyuan,Zhou Xiaoyan,Yu Shibeike,Chen Bifen,Sun Xiangdong,Zhang Chenyang
Congo red (CR) is a representative benzidine-based anionic azo dye with high toxicity, carcinogenicity, and poor biodegradability, posing substantial threats to human health and aquatic ecosystems. Therefore, its effective removal from wastewater remains a major environmental challenge. To address this, magnetic Fe 3 O 4 @SiO 2 @PPy-CTAB composite microspheres (PPy: polypyrrole; CTAB: cetyltrimethylammonium bromide) were fabricated using a hydrothermal technique in combination with surface modification and in-situ polymerization. The composite was systematically examined using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), vibrating sample magnetometry (VSM), and X-ray photoelectron spectroscopy (XPS), showing a well-defined core-shell framework, with a specific surface area (SSA) of 52.96 m 2 /g, a saturation magnetization of 42.8 emu·g − 1 , and a positively charged surface as a result of CTAB modification. Under optimal conditions (pH = 5, Fe 3 O 4 :CTAB mass ratio = 1:1.5), the CR adsorption capacity reached a maximum of 612.68 mg/g. Kinetic, isothermal, and thermodynamic analyses indicated that the adsorption process was best described by the pseudo-second-order kinetic model and the Langmuir isotherm model, suggesting a spontaneous, endothermic, and entropy-driven chemisorption process. The adsorption mechanism was primarily governed by electrostatic interactions, synergistic π-π stacking, and hydrogen bonding. After ten desorption-adsorption cycles, the adsorption capacity retained 87.1% of its initial adsorption capacity, demonstrating good reusability. The Fe 3 O 4 @SiO 2 @PPy-CTAB composite demonstrates high CR adsorption capacity (612.68 mg/g) and good reusability (87.1% retention after 10 cycles), making it a promising candidate for magnetic separation-based dye wastewater treatment. However, the use of CTAB and organic solvents limits the designation as “green”, and real-world validation is needed before practical application.
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高影响因子
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
·
2026
·
IF 16.8
Yu Du,Changjun Guo,Kai Mu,Congyuan Zhang,Rong Zhou,Jiabao Lu,Zihao Li,Heng Xie,Ting Wu,Jinping Qu
Surface micro/nanostructures and interconnected interfacial micropores are fabricated via micro-extrusion roll forming, achieving a water vapor transmission rate of 203.47 g m −2 h −1 . It balances high breathability, moisture permeability, waterproofing and antifouling performance, solving the stuffiness problem of conventional medical films. • Synergistic action of ZnO@SiO 2 nanoparticles and micro/nanostructures delivers an antibacterial rate of 97.69% against Escherichia coli. By regulating radiative properties, it enables passive cooling with a surface temperature approximately 10 °C lower than commercial fabrics. • With PLA/PBAT as the biodegradable matrix, the film can be completely degraded through enzymatic, composting and alkaline pathways. It eliminates white pollution and secondary contamination risks of traditional medical protective films at the material source. Medical protective films are crucial for public health, yet traditional materials often compromise wearer comfort and pose significant environmental challenges due to their non-degradable nature. Herein, a biodegradable and multifunctional composite film is fabricated via micro-extrusion roll forming, composed of a polylactic acid (PLA)/poly(butylene adipate-co-terephthalate) (PBAT) matrix featuring surface and interface micro/nanostructures. The surface micro/nanostructures and interconnected microporous interface endow the medical protective film with a water vapor transmission rate of 203.47 g m −2 h −1 , ensuring excellent breathability and wearing comfort. The synergistic effect of uniformly dispersed ZnO@SiO 2 nanoparticles and the surface micro/nanostructures achieves an antibacterial rate of 97.69% and effectively inhibits contaminant adhesion. Furthermore, the micro/nano structures and micropores are engineered to manipulate radiative properties, resulting in a passive cooling effect with a surface temperature approximately 10 °C lower than that of commercial fabrics. Crucially, addressing the critical issue of plastic pollution, the film exhibits excellent biodegradability through enzymatic, composting, and alkaline pathways, offering a sustainable solution that mitigates the secondary environmental pollution caused by conventional medical films. This work provides a feasible strategy for the scalable production of next-generation medical protective materials that seamlessly integrate wearable comfort, high performance, and environmental sustainability. Download: Download high-res image (328KB) Download: Download full-size image
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高影响因子
JOURNAL OF LUMINESCENCE
·
2026
·
IF 3.8
Shuya Ning,Chi Zhang,Naming Zhang,Jin Huang,Kunping Guo,Tao Lei,Fanghui Zhang
Development of efficient fluorescence resonance energy transfer (FRET) is essential for application in optoelectronic and sensing technologies. In this work, we synthesized silica-coated silver nanoparticles (Ag@SiO 2 core-shell NPs) with different shell thicknesses and investigated their effect on a FRET system composed of CsPbBr 3 nanocrystals (NCs) and red dye 4-(Dicyanomethylene)-2-tert-butyl-6-[1,1,7,7-tetramethyljulolidin-4-yl-vinyl]-4H-pyran (DCJTB). Compared to the nanoparticle-free system, doping the CsPbBr 3 : DCJTB system with Ag@SiO 2 core-shell NPs of optimal shell thickness enhanced the fluorescence emission intensity to 3.5 times that of the nanoparticle-free FRET system and improved the FRET efficiency from 28% to 75%. Moreover, the Ag@SiO 2 NPs with the optimal shell thickness can more effectively enhance FRET efficiency than the bare Ag NPs. It is attributed to the fact that the Ag@SiO 2 core-shell NPs can simultaneously avoid quenching effect and effectively enhance the FRET efficiency through the plasmonic properties. This study provides an effective approach for designing highly efficient FRET system and offers a pathway for further enhancing the performance of optoelectronic devices.
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高影响因子
CERAMICS INTERNATIONAL
·
2026
·
IF 6
Xia Yang,Huihuang Ma,Yikun Liu,Qunfang Lin,Xiaodong Zhou
Silica (SiO 2 ) nanofiber membranes are promising shields for high-energy lasers due to strong multiple scattering; however, protective performance is often limited by heat accumulation when optical shielding and thermal management cannot be achieved simultaneously. Here, we report a photothermal co-design strategy based on a multilayer SiC/SiO 2 ceramic nanofiber membrane constructed by periodic stacking of a repeating SiO 2 scattering / SiC-SiO 2 thermal-spreading / SiO 2 scattering unit. The SiO 2 layers provide high reflectivity via multiscale scattering, whereas the interfacial-engineered SiC-SiO 2 layer is formed through molecular-scale crosslinking between SiC and SiO 2 , which establishes continuous in-plane thermal-spreading pathways while maintaining robust interlayer coupling. Consequently, the SiC/SiO 2 NFM-7L exhibits an overall reflectivity exceeding 90% at 1080 nm together with pronounced thermal anisotropy. Among the tested configurations, the membrane delivers the best performance: after 120 s of continuous irradiation at 21.9 kW/cm 2 , it remains structurally intact and limits the rear-surface temperature to below 400 °C, effectively protecting the underlying substrate. This work establishes a scalable photothermal architecture that can be extended to other ceramic nanofiber systems, providing a platform for designing multifunctional protective materials under extreme laser-thermal environments.
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高影响因子
危险品化学品经营许可证（带存储）