30 April 2025, Volume 56 Issue 4
    

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  • CONTENTS
    Journal of Functional Materials. 2025, 56(4): 0-0.
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    • Focuses & Concerns
  • Study on the effect of deposition voltage on HA-NrGO-CS composite coatings
    ZHANG Lixun, ZHU Jingpei, WANG Wei, ZHANG Dengji, HUANG Jiaxin, CHEN Zihao
    Journal of Functional Materials. 2025, 56(4): 4001-4009. https://doi.org/10.3969/j.issn.1001-9731.2025.04.001
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    HA-NrGO-CS ternary composite coatings were prepared on the surface of ZK60 magnesium alloy under different deposition voltages by using a combination of electrophoretic deposition and thermal reduction. XRD results showed that Mg2+ would doped into HA to affect the growth of the HA (002) crystalline surface, so that it would grow along the (300) crystalline surface to form flaky or plate-like recrystallization crystals of HA, and the Mg2+ doping would thus reduce the grain size of the composite coating to form a more uniform and dense composite coating. IR and Raman spectra confirmed the doping of N atoms and the effective reduction of GO. The electrochemical results showed that the HA-NrGO-CS composite coatings prepared at different deposition voltages protect the substrate to a certain extent, and the composite coatings prepared at 140 V have the largest Ecorr (-0.28 V) value and the smallest Icorr (5.04 μA/cm2) value. The CR value is 0.11 mm/year, showing that the coating can effectively retard the corrosion rate of the matrix alloy, at which time the composite coating has optimal corrosion resistance. It effectively solved the problem of excessive corrosion rate of Mg matrix as a potential orthopedic implant material in human body.
  • Preparation and performance of P2-Na0.67MnO2 cathode materials by a two-step reaction from manganese carbonate
    ZHANG Qingtang, GAO Pengfei, WANG Xiaomei
    Journal of Functional Materials. 2025, 56(4): 4010-4015. https://doi.org/10.3969/j.issn.1001-9731.2025.04.002
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    P2-Na0.67MnO2 cathode materials, which are designated as NMO-1 and NMO-2, were prepared by one-step and two-step reaction from MnCO3. The morphology, structure and electrochemical performance of NMO-1 and NMO-2 were investigated. The results indicate that the grain sizes of NMO-2 and NMO-1 are 51 nm and 60 nm, respectively. The smaller grain sizes shorten the sodium ion distance in NMO-2. NMO-2 is one-dimensional rod-like and two-dimensional lamellar particles, while NMO-1 is irregular particles. When used as the cathode for sodium ion battery, NMO-2 delivers a discharge specific capacities of 140 mAh/g at a 0.1 C and 71.8 mAh/g at a high 10 C. Furthermore, the capacity retention rate of NMO-2 was 89.5% after 100 cycles at a 0.5 C rate.
  • Investigation on synergistic effect of siliceous admixtures and chelator on microstructure and self-healing properties of mortar
    FU Shixiang, YANG Shengwen, ZHUANG Ronghua, ZHOU Zichen, YU Jianying
    Journal of Functional Materials. 2025, 56(4): 4016-4023. https://doi.org/10.3969/j.issn.1001-9731.2025.04.003
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    In order to improve the waterproof performance of cement mortar, synergistic effect of different kinds of siliceous admixtures (silica fume, zeolite, and diatomite) and chelator on the microstructure, mechanical properties, impermeability and self-healing properties of cement mortar were investigated. The results showed that compared to mortar with chelator, more products such as C-S-H and CaCO3 were produced in the mortar with siliceous admixture and chelator, and the pores with size larger than 0.1 μm were significantly reduced. Meanwhile, the compressive strength, impermeability and self-healing properties of mortar with siliceous admixture and chelator were significantly improved. Among three kinds of siliceous admixtures, synergistic use of silica fume and chelator exhibited the best improvement effect on the pore structure, compressive strength, impermeability and self-healing properties of mortar. After standard curing for 28 d, compared to mortar with 0.5% chelator alone, the total porosity and chloride diffusion coefficient of mortar with 0.5% chelator and 4% silica fume were decreased by 17.2% and 23.3%, respectively, and the compressive strength of that was enhanced by 27.0%. Self-healing performance tests showed that when the initial water seepage rate of prefabricated cracked mortar was 250 mL/min, the relative water seepage coefficients of mortar with chelator and mortar with chelator and silica fume after curing for 28 d were 31.8% and 11.6%, respectively. Cracks with a width of 0.30 mm in mortar doped with chelator alone could be repaired at 28 d of curing, while cracks with same width in mortar with silica fume and chelator could be completely repaired at 7 d of curing.
  • Adsorption behavior of (Mg-Fe) LDHs decorated rGO towards ciprofloxacin
    GAO Xue, HAN Xingwei, SUN Jie, WANG Sijia, LU Chong, ZOU Haojun
    Journal of Functional Materials. 2025, 56(4): 4024-4031. https://doi.org/10.3969/j.issn.1001-9731.2025.04.004
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    In this work, Mg-Fe layered double hydroxide decorated 3D graphene nanocomposite (Mg-Fe) LDHs/3D-rGO was prepared via a one-step hydrothermal method. Characterization results of micro-morphology revealed that (Mg-Fe) LDHs nanoparticles distributed on the surface of 3D networksevenly. The decoration of (Mg-Fe) LDHs nanoparticles improved the specific surface area effectively. Study of CIP adsorption revealed that the initial concentration of CIP, temperature and pH affected the adsorption of CIP with (Mg-Fe) LDHs/3D-rGO as adsorbent. The adsorption of CIP by (Mg-Fe) LDHs/3D-rGO conformed to both Langmuir and Freundlich model. The maximum adsorption amount calculated from Langmuir model was 143.34 mg/g. The results of adsorption kinetics showed that the adsorption of CIP could be well fitted by Elovich model, indicating chemisorption dominated the CIP adsorption. (Mg-Fe) LDHs/3D-rGO also possessed excellent recycling performance. This work can provide a new idea for the development of antibiotics adsorption materials.
  • Preparation and properties study of Al-Ag functional gradient composites
    ZHANG Yang, YANG Xuebin, LI Peibo, LUO Guoqiang, SHEN Qiang, SUN Yi
    Journal of Functional Materials. 2025, 56(4): 4032-4040. https://doi.org/10.3969/j.issn.1001-9731.2025.04.005
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    The quasi-isentropic compression experiment can be realized by using a light gas gun to drive projectile materials with different impedance distributions. The impedance distribution of the projectile determines the range of stress-strain rate under load. In this paper, Al-Ag gradient composites with continuous impedance change were prepared by powder layering combined with hot pressing sintering, and the structure and properties of single-layer Al-Ag and Al-Ag gradient composites were studied. The experimental results show that the optimum sintering process of Al-Ag gradient composites is 570 ℃-100 MPa-2 h, and the density of Al-Ag gradient composites is greater than 95%. In addition, the results of mechanical properties, SEM and thermal expansion coefficient of each component of Al-Ag composite indicate the feasibility of Al-Ag gradient composite. The SEM and EDS results of Al-Ag gradient composites show that the distribution of elements inside the gradient composites is consistent with the design scheme, and the parallelism between layers is good. The experimental results of dynamic loading show that Al-Ag gradient composites have good quasi-isentropic loading effect, and have obvious quasi-isentropic loading effect, which is in good agreement with the simulation results. The Al-Ag gradient composite prepared in this study has a stable quasi-isentropic compression effect, which provides support for exploring the high pressure physical property parameters and damage mechanism of materials at different stress-strain rates.
    • Review & Advance
  • Research progress on preparation and performance optimization of copper titanium alloys
    ZHANG Xin, WANG Zhe, PANG Yidan, WANG Jiangang, Li Jianhui, LIU Shan
    Journal of Functional Materials. 2025, 56(4): 4041-4049. https://doi.org/10.3969/j.issn.1001-9731.2025.04.006
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    This review provided a concise overview of the state of copper-titanium alloys, with a focus on the preparation techniques based on vacuum melting and powder metallurgy. The phase transformation process and strengthening mechanisms during solution aging of copper-titanium alloys were discussed in detail. The principles of strengthening through rolling processes were also introduced. The relationship between aging processes, deformation strengthening techniques, and their impact on performance was summarized. Additionally, the influence of third elements on the properties of copper-titanium alloys was described, including the mechanisms by which certain elements affected performance. The paper concluded with an introduction to the latest advancements in optimizing the properties of copper-titanium alloys.
  • Research progress of functional polyvinyl butyral resins
    MA Youyi, YANG Jianjun, WU Qingyun, WU Mingyuan, ZHANG Jian'an, LIU Jiuyi
    Journal of Functional Materials. 2025, 56(4): 4050-4057. https://doi.org/10.3969/j.issn.1001-9731.2025.04.007
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    Polyvinyl butyral (PVB) is formed by condensation of n-butyral and polyvinyl alcohol (PVA), which is an important polymer material in industry. It has the characteristics of water resistance, heat resistance, good film formation and high transparency, and can be widely used in many fields such as automotive glass interlayer, adhesive, photovoltaic cell film, protective film and so on. With the continuous improvement of production and living needs, people's research on the modification of functional PVB resin has never stopped. This paper summarizes the research on the functional modification of PVB resin from six different application aspects, including anti-ultraviolet, thermal conductivity, waterproof and oil resistance, anti-fouling and antibacterial, anti-corrosion and self-healing. The latest research progress of functionally-modified PVB resin in recent years is reviewed. Finally, the existing problems in this field are pointed out, and the future research direction of this material is prospected, which should continue to develop in the direction of economy, multi-function and environmental protection.
  • Advancements in enhancement and modification technologies of magnesium alloys and applications in the aerospace sector
    LIU Xiaoying, FANG Min, ZHANG Xinfang, KONG Huamin, LI Xinke
    Journal of Functional Materials. 2025, 56(4): 4058-4068. https://doi.org/10.3969/j.issn.1001-9731.2025.04.008
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    In spacecraft design, in order to reduce the launch cost, it is crucial to select materials with both strength, lightweight and high temperature resistance properties, so the research and development of lightweight metals is of great significance in the aerospace field. Magnesium alloys show a wide range of application prospects in aerospace, automotive and military industries due to their low density, high specific strength and excellent mechanical properties. However, its poor corrosion resistance and difficult processing plasticity make the reinforcement process and modification technology of magnesium alloys a research hotspot. In order to further enhance the safety and reliability of magnesium alloys and to expand the scope of their application, this paper reviews the application potential of magnesium alloys in aerospace and the problems they face, and discusses their performance as new types of the scientific basis and application potential of metal alloys. The applications of magnesium alloys in aerospace fields such as satellite structural components, spacecraft payloads and energy systems are also introduced, and future research focuses and objectives are envisioned to provide guidance for the application of magnesium alloys in the design and manufacture of aerospace equipment.
  • Influence of feedstock pre-treatment on characteristics and pollutant removal capacity of biochar
    XU Chengtao, WANG Dunqiu, BAI Shaoyuan, YI Wei, LIU Liheng
    Journal of Functional Materials. 2025, 56(4): 4069-4077. https://doi.org/10.3969/j.issn.1001-9731.2025.04.009
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    Due to its low cost and environmental friendliness, biochar is widely used for the removal of pollutants in water. However, the pristine biochar also suffers from the deficiencies of small specific surface area, not rich in surface functional groups, and low adsorption capacity, and thus how to improve the performance of biochar has become one of the research hotspots in this field. In this paper, the effects of feedstock pretreatment methods (acid/alkali activation, salts impregnation, mineral adulteration, and graphene load) on the characteristics (specific surface area, pore volume, surface functional groups, etc.) and pollutant removal capacity (heavy metals, antibiotics and dyes) of biochar are reviewed. The mechanisms of pretreatment to enhance the pollutant removal capacity of biochar (pore filling, ion exchange, hydrogen bonding, electrostatic attraction, π-π interaction, etc.) are also discussed. In summary, this review can provide important reference for the preparation and practical application of biochar.
  • Research progress on the treatment of photocatalyst by plasma method
    XI Danzhu, LI Ru, TANG Yi, CUI Guangyang
    Journal of Functional Materials. 2025, 56(4): 4078-4086. https://doi.org/10.3969/j.issn.1001-9731.2025.04.010
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    Photocatalysts have been widely used in the fields of environment, energy and biology due to their excellent solar energy conversion performance. In order to further optimize their performance and expand their application range, scholars at home and abroad have explored various methods to improve the visible light utilization efficiency of photocatalysts. Among them, the plasma method is applied to the surface modification of materials due to its simple operation, low cost and green modification process. In this paper, the discharge environment of plasma is taken as the starting point, and the characteristics and applications of plasma generated in gas and liquid media on the modification of photocatalytic materials are summarized respectively. The research progress of plasma method in the field of photocatalytic material modification is reviewed, and the future development direction is prospected.
    • Research & Development
  • Adsorption performance and mechanism of acidified biochar loaded manganese materials on Pb(Ⅱ)
    CHEN Wenqing, LU Xiuguo, XU Jiayi, HUANG Shaohan
    Journal of Functional Materials. 2025, 56(4): 4087-4095. https://doi.org/10.3969/j.issn.1001-9731.2025.04.011
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    The problem of heavy metal pollution in water bodies has been increasingly emphasized by researchers in the field of water and environmental protection, and the problem of how to remove heavy metals from water bodies efficiently has been widely studied. In this study, walnut shells, an agricultural and forestry waste, were used as raw materials to prepare walnut shell-derived biochar materials (WC) and modified biochar materials (SM-WC). They were also characterized and analyzed to study the physical microscopic as well as adsorption characteristic properties of the materials. The characterization results showed that more fine particles were aggregated in the surface pores of the modified carbon materials, which increased the surface roughness. The contents of O—C=O, C—O and O-Mn-O groups were increased compared with those of the pre-modified ones. The effect of external conditions on the adsorption performance of SM-WC for the removal of Pb(Ⅱ) was investigated, and the results showed that the highest efficiency of simulated adsorption of Pb(Ⅱ) from water was achieved with a removal rate of 93.8% at a temperature of 298 K, a pH=5.5, a dosage of 0.4 g/L of SM-WC, and a concentration of Pb(Ⅱ) of 20 mg/L. According to the adsorption kinetics, isotherm and thermodynamic analysis, the adsorption process of Pb(Ⅱ) by SM-WC was more in line with the proposed secondary kinetics and Langmuir isothermal adsorption model, which belonged to the adsorption of mono-molecular layer and was dominated by chemisorption.
  • Research on welding mechanical properties and resistance of stress corrosion crack for the aged GH925 and the Filler 625 Alloy
    ZHANG Yubi, YANG Xiaoliang, XU Qianying, WU Yang, HUANG Quanzhen, XIONG Chaojian
    Journal of Functional Materials. 2025, 56(4): 4096-4102. https://doi.org/10.3969/j.issn.1001-9731.2025.04.012
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    As a material for sour oil downhole tools, the aged GH925 alloy has excellent mechanical properties and corrosion resistance, but there are few reports on its welding properties. This experiment used argon gas shielded welding (MIG) and Filler 625 alloy welding wire to investigate the effects of welding current (I) and pass interval time (T=1-2 s) on the microstructure, grain characteristics, precipitation phases, and mechanical properties of the welded joints. The results showed that under the welding current of 50 -70 A, uniform welding structure was obtained, and the welding fusion zone was mainly composed of austenite γ phase and dispersed type δ phase complex compounds. The edge of the fusion zone was columnar grains, and the middle region was dominated by planar grains. The yield strength of the welding joint reached the maximum of 530 MPa, which was 1.82 times of the yield strength of Filler 625 alloy, when the welding current was 50 A+T. The pass interval time T was beneficial for obtaining a weld microstructure with better mechanical properties. Using the four points bending beam method, the welding workpieces were immersed for 14 days in 15 wt% NaCl+1 g/L elemental sulfur (S) solution with PH2S of 1.38 MPa, PCO2 of 0.69 MPa at 149 ℃, the sample tensile surfaces were smooth without stress corrosion cracks or failures. Energy spectrum analysis showed that the corrosion products were mainly complex intermetallic compounds (FeCrNi) and NiS, as well as a small amount of oxides and sulfides such as FeS2, Cr2O3, and NiO.
  • First-principles calculation on structures and physical properties of transition metal nitrides in steel
    WANG Dongjia, LI Qun, JIAO Xiaofei, WANG Shuhuan, NI Guolong
    Journal of Functional Materials. 2025, 56(4): 4103-4110. https://doi.org/10.3969/j.issn.1001-9731.2025.04.013
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    The nature of transition metal nitrides (TiN, NbN, TaN, VN) is important to deeply understand the microstructure and properties of materials in steel. Based on the first-principles calculation, the crystal structure, mechanical properties and electronic properties of transition metal nitrides in steel are analyzed in this work. The stability of transition metal nitrides is revealed. The results indicate that TiN has the largest absolute value of enthalpy of formation, which exhibits the highest structural stability, followed by NbN and VN. The band structure analysis indicates that TiN, NbN, TaN and VN belong to metallic materials. The elastic properties calculation reveals that VN has the largest bulk modulus of 315 GPa, showing the larger incompressibility. Moreover, the shear modulus of TiN and VN are the largest of 184 GPa, which indicate that they have better ability to resist shear deformation than NbN and TaN. Elastic anisotropy calculations show that TiN has more homogeneous microstructure than NbN, while VN possesses more homogeneous microstructure than TaN. In addition, charge density analyses confirm that Ti-N, Nb-N, Ta-N and V-N bonds have covalent properties. Mulliken population calculations further reveal the existence of ionic and covalent bonding interactions in TiN, NbN, TaN and VN. The results can realize the reasonable control of transition metal nitrides in steel, which is significant to improve the performance of nitrogen-containing stainless steels.
  • Effect of nano-silica fume-cladded slag composite micro-powder on the rheological properties of cement-based materials
    LI Zhengfu, LIU Yun, AO Jinqing, LI Guangzhao, YANG Xinzhi, HE Zhenhai, LI Yan, LI Yu
    Journal of Functional Materials. 2025, 56(4): 4111-4119. https://doi.org/10.3969/j.issn.1001-9731.2025.04.014
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    The particle size distribution and surface characteristics of admixtures play a crucial role in enhancing the early strength and reducing the rebound rate of shotcrete. In this study, a slag-based composite powder coated with nano-silica fume was synthesized using silica fume (SF) and ground granulated blast furnace slag (GGBFS) as raw materials. The effects of this composite powder on the rheological and mechanical properties of cement-based materials were systematically investigated. The results demonstrated that when the SF content reached 50%, the composite powder exhibited excellent overall performance. It improved the early compressive strength of cement-based materials by more than 9%, while maintaining stable long-term strength. Compared to the direct incorporation of SF into cement slurry, the initial yield stress of the slurry increased by 32%, while the plastic viscosity decreased by 9.8%. When the slag composite powder content was 8%, the 1-day compressive strength of shotcrete increased from 10.9 MPa to 16.4 MPa, and the rebound rate dropped significantly from 26.1% to 7.3%. These findings provide valuable insights for promoting the large-scale, cost-effective application of novel micro-nano composite admixtures. Additionally, this study offers a sustainable approach for the comprehensive utilization of industrial solid waste in alignment with the “dual carbon” strategy.
  • Study on spectral blue shift property of the rare earth doped magnesium strontium silicate long afterglow luminous fiber
    LIN Haiyan, ZHOU Yingzhen, CHEN Zhi
    Journal of Functional Materials. 2025, 56(4): 4120-4127. https://doi.org/10.3969/j.issn.1001-9731.2025.04.015
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    In order to promote the fluorescence color blue shift of the rare earth doped strontium magnesium silicate luminous fiber, the dark blue spectrum regulator with emission wavelength of 438 nm was blended with rare earth strontium magnesium silicate long afterglow luminescent material to prepare PET long afterglow luminous fiber on the basis on the principle of spectral superposition. The morphology, structure, emission spectrum, fluorescence color, afterglow and mechanical properties of the fibers were systematically studied. The results showed that the spectral regulator could promote the emission spectrum blue shift of the luminous fiber. When the mass ratio of the rare earth strontium magnesium silicate long afterglow luminescent material to the spectral regulator was regulated to 4∶6, the emission peak of the luminous fiber would blue-shift from 470 nm to 458 nm, and the fluorescence color changed from sky blue to blue. Although the addition of spectral regulator had a certain negative impact on the afterglow brightness and afterglow lifetime, it could significantly improve the hand and mechanical properties of the luminous fibers. These results laid a theoretical foundation for promoting the application of the rare earth magnesium strontium silicate luminescent fiber in the treatment of neonatal jaundice symptoms.
  • Effects of platinum (Pt) doping on the dehydrogenation properties of MgH2/MoS2 heterostructures
    YI Chongsen, YANG Mingjun, LU Yuqing, ZHANG Yiming, TIAN Li, ZHANG Yeming
    Journal of Functional Materials. 2025, 56(4): 4128-4135. https://doi.org/10.3969/j.issn.1001-9731.2025.04.016
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    Molybdenum disulfide (MoS2), a two-dimensional material, is recognized as a promising catalyst for the hydrogen evolution reaction (HER) due to its high efficiency and low cost. It has also been demonstrated to enhance the dehydrogenation performance of magnesium hydride (MgH2). However, a deep understanding of the underlying mechanisms is still lacking. Based on density functional theory (DFT), theoretical research is conducted using first-principles calculation methods. This paper constructed a MgH2/MoS2 heterojunction model to delve into the influence of MoS2 on the dehydrogenation properties of MgH2. Furthermore, it introduced the noble metal Pt to further improve the dehydrogenation performance of the composite structure. Our research indicates that MoS2 can enhance the thermodynamic performance of MgH2 dehydrogenation. The improved dehydrogenation performance of the MgH2/MoS2 heterojunction is attributed to the significant charge transfer at the MgH2 surface induced by the introduction of MoS2, which weakens the Mg-H bond interaction and significantly narrows the bandgap. Additionally, the doping of Pt atoms increases the interlayer spacing of the MgH2/MoS2 heterojunction, facilitating the migration of H- ions and further narrowing the bandgap width, thereby comprehensively enhancing the thermodynamic and kinetic properties of dehydrogenation.
  • Oxygen adsorption and desorption performance of Gd3+ doped YBaCo4O7+δ nanopowder
    YU Sihao, CHEN Ling, WANG Jiao, HAO Haoshan, LIU Shaohui
    Journal of Functional Materials. 2025, 56(4): 4136-4141. https://doi.org/10.3969/j.issn.1001-9731.2025.04.017
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    Materials with excellent oxygen adsorption and desorption performance at low temperatures hold significant potential in fields such as oxygen separation technologies and fuel cell electrodes. To enhance the oxygen adsorption and desorption performance of the materials, YbBaCo4O7+δ nanomaterials doped with the rare earth element Gd3+ were synthesized using the sol-gel technique in varying concentrations. Systematic investigations were conducted using scanning electron microscopy (SEM), X-ray diffraction (XRD), and thermogravimetric analysis to examine how the concentration of Gd3+ doping influences the microstructure, crystal structure, and oxygen adsorption/desorption performances of the YbBaCo4O7+δ nanoparticles. The findings indicate that the influence of Gd on the morphology of the Y1-xGdxBaCo4O7+δ nanoparticles is minimal at the low doping concentration of Gd3+. Both before and after doping, the nanoparticles maintain a spherical shape, with sizes ranging from 200 to 300 nm. Gd3+ is capable of integrating into the lattice of YBaCo4O7+δ, and the Y1-xGdxBaCo4O7+δ compound retains its single-phase 114 structure. In terms of oxygen adsorption and desorption, the Y0.6Gd0.4BaCo4O7+δ nanoparticles demonstrate a substantial increase in oxygen uptake, rising from 1.73% to 4.22%. This indicates that incorporating Gd3+ effectively improves the oxygen adsorption capacity of these nanomaterials. Furthermore, under cyclical transitions in an N2/O2 gas environment, Y1-xGdxBaCo4O7+δ exhibits commendable cycle stability. The enhancement in oxygen adsorption performance of YBaCo4O7+δ due to Gd doping is likely due to the optimization of internal oxygen storage space, facilitating the adsorption and release processes of oxygen ions.
  • First-principles study of lattice dynamics properties and thermal transport properties of ThO2
    JIAO Muxin, SUN Qianhui, HU Ke, HU Cuie, ZENG Zhaoyi, CHEN Jun
    Journal of Functional Materials. 2025, 56(4): 4142-4146. https://doi.org/10.3969/j.issn.1001-9731.2025.04.018
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    Based on the density functional theory and Boltzmann transport equation, we calculated the high-pressure phonon dispersions and lattice thermal conductivity of ThO2. There are no imaginary frequencies in the phonon dispersions of ThO2 under high pressures. At 10 GPa, there is no overlap between acoustic and optical phonons, and a gap appearing. The gap range increases from 0.46 Hz to 1.77 Hz as the pressure increases from 10 GPa to 30 GPa. The lattice thermal conductivities of ThO2 at 300 K are 14.1 W/(m·K), 22.7 W/(m·K), 33.9 W/(m·K), and 50.1 W/(m·K) at 0 GPa, 10 GPa, 20 GPa, and 30 GPa, respectively. The acoustic phonons play a dominant role on the lattice thermal conductivity of ThO2. We simulated the lattice thermal conductivity and phonon dispersions of ThO2 at 0 GPa by molecular dynamics based on machine learning (AIMD), and the results are very close to the conventional DFT results. Since AIMD considers the effect of temperature, the phonon dispersions obtained by AIMD are closer to the experimental values.
  • Adsorption characterization of nitrogen-doped modified biochar on tetracycline
    GUO Junling, XIE Zexin, CHEN Tao, TANG Bichao, LIN Zeshuai, HU Zhanbo
    Journal of Functional Materials. 2025, 56(4): 4147-4155. https://doi.org/10.3969/j.issn.1001-9731.2025.04.019
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    In order to efficiently adsorb and remove tetracycline (TC) from water, this paper prepared a series of nitrogen-doped biochars at different pyrolysis temperatures using corn stover as the raw material and melamine as the nitrogen source, and investigated the effect of nitrogen-doped modification on the adsorption of TC by the biochars and the mechanism of action. The results showed that nitrogen-doped modified biochar exhibited an enhanced adsorption capacity for TC by 2.18-2.78 times compared to the original biochar. Among them, 900NBC showed the best adsorption performance with a maximum adsorption capacity of 194.4 mg/g at 25 ℃. Furthermore, 900NBC maintained a TC removal rate above 80% in the pH range of 3.0-11.0, indicating excellent adsorption performance over a wide pH range. In addition, the adsorption process of TC onto 900NBC followed a pseudo-second-order kinetic model, suggesting the dominance of chemical adsorption. Both the Langmuir and Freundlich models successfully fitted the adsorption isotherms, and the thermodynamic results indicated that the adsorption process was spontaneous and endothermic. Moreover, 900NBC maintained a high TC removal rate after 5 cycles of adsorption-desorption. Finally, the analysis of the adsorption mechanism revealed that the adsorption of TC onto 900NBC was mainly attributed to pore filling, hydrogen bonding, π-π interactions, and electrostatic interactions. The results of this study may provide an efficient adsorbent for tetracycline wastewater treatment.
  • Crystal plastic finite element analysis of particle stimulated nucleation in Mg-Bi alloy
    YOU Jianwei, YAO Yuhong, LIU Jiangnan, GAO Bo
    Journal of Functional Materials. 2025, 56(4): 4156-4163. https://doi.org/10.3969/j.issn.1001-9731.2025.04.020
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    Based on the investigation of the microstructure, mechanical properties and grain refinement mechanism of extruded Mg-6Bi alloy by OM and EBSD methods. A three-dimensional representative volume unit of two different shapes of second phase particles (Mg3Bi2) in Mg-6Bi alloy was established by using crystal plastic finite element method, and the stress-strain distribution and cumulative slip shear strain around Mg3Bi2 phase were simulated. The results show that Mg-6Bi alloy has good plasticity, the elongation is 46%. The basal slip system, prismatic slip system and pyramidal〈a〉 slip and 〈c+a〉 of Mg-Bi alloys containing spheroidal and elongated Mg3Bi2 phases are all activated to varying degrees with deformation, and the cumulative shear strain of different slip systems increases, and conical 〈c+a〉 slip plays a major role in plastic deformation.The dislocation density around Mg3Bi2 phase is the largest, forming a grain deformation region, which has an obvious promotion effect on the dynamic recrystallization of grains, that is, the PSN mechanism. Among them, the "plume" shaped particle deformation region around the spherical Mg3Bi2 phase is related to lattice rotation and lattice distortion, and with the bulge of the initial grain boundaries, discontinuous dynamic recrystallization may occur.
    • Process & Technology
  • Anovel Cd coordination polymer based on the mixed ligand strategy: crystal structures and fluorescence detection of Ag+
    JIANG Xuying, REN Nana, SONG Hexing, LIANG Jielun, SUN Zan
    Journal of Functional Materials. 2025, 56(4): 4164-4170. https://doi.org/10.3969/j.issn.1001-9731.2025.04.021
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    A new Cd coordination polymer {[Cd2(tdc)2(dmbpy)2(H2O)]·2H2O}n, (Cd1, H2tdc=2,5-thiophene dicarboxylic acid, dmbpy=4,4′-dimethyl-2,2′-bipyridine) was prepared by a solvent-thermal method based on the mixed ligand strategy. Cd1 was characterized by infrared spectroscopy (IR), elemental analysis (EA), X-ray single crystal diffraction (SXRD), X-ray powder diffraction (PXRD) and thermogravimetric analysis (TGA). Structural analysis shows that Cd1 belongs to the P1 of the triclinic crystal system. 4,4′-dimethyl-2,2′-bipyridine acts as a chelating ligand, and 2,5-thiophendicarboxylic acid links Cd center to form a 1D ring chain-like coordination polymer. And then 3D supramolecular structure between the loop strand by π…π stacking. Hirshfeld surface analysis shows that the dominant intermolecular forces are O…H, C…H, and H…H interactions. The fluorescence spectroscopy data show that Cd1 has good fluorescence properties with strong fluorescence emission in DMSO suspension and exhibits high selectivity for Ag+, which produces a fluorescence turn-on effect, indicating that Cd1 is a potential sensing material.
  • Synthesis and adsorption-photocatalytic property of α-cordierite/TiO2 composite
    CHEN Pei, WU Erhao, LIU Xiaowen
    Journal of Functional Materials. 2025, 56(4): 4171-4179. https://doi.org/10.3969/j.issn.1001-9731.2025.04.022
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    TiO2 nanosheets were synthesized via a hydrothermal method, while α-cordierite was prepared using a hydrothermal-high-temperature calcination process. The α-cordierite/TiO2 composite material was synthesized by hydrothermally combining α-cordierite and tetrabutyl orthotitanate (TBOT) as precursors. The synthesized products were characterized by XRD, SEM, BET, FT-IR, XPS, and UV-vis. The adsorption and degradation properties of the three materials on methylene blue (MB) solution were investigated. The results revealed that TiO2 in the composite existed in the anatase phase, and the crystal structure of TiO2 was not altered by the introduction of α-cordierite. The specific surface area increased from 59.1 m2/g to 255.8 m2/g, significantly improving the aggregation of TiO2. The surface hydroxyl groups, oxygen vacancies, and mesopores were also enhanced. The incorporation of α-cordierite resulted in a blue shift in the absorption band of TiO2, and the bandgap of TiO2 decreased from 3.27 eV to 3.19 eV. Under dark conditions for 120 minutes, the composite material exhibited an MB adsorption rate of 92.3% for 10 mg/L MB, which was 61 times and 8.2 times higher than that of pure TiO2 and α-cordierite, respectively. Under 30 W UV light irradiation for 60 minutes, the composite achieved a 100% photodegradation rate of MB, which was 2.5 times higher than pure TiO2. The α-cordierite/TiO2 composite demonstrated excellent cyclic stability, with a 95.2% degradation rate of MB after five consecutive photocatalytic cycles. Hydroxyl radicals (·OH) were identified as the dominant reactive species in the photodegradation process of α-cordierite/TiO2. This study provides an efficient method for dye removal in wastewater treatment.
  • Corrosion resistance and mechanism of epoxy self-healing coating doped with carbon nanotube polysulfone microcapsules
    CHEN Hong, KANG Shumei, CAO Qidong, SUN Dongpeng, LU Chenshuo, LI Jinghao, YANG Zihan
    Journal of Functional Materials. 2025, 56(4): 4180-4192. https://doi.org/10.3969/j.issn.1001-9731.2025.04.023
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    To slow down the rate of metal corrosion, polysulfone resin coated linseed oil microcapsules were prepared by solvent evaporation method. And carbon nanotubes were successfully embedded into the wall material polysulfone resin, thus developing a new type of PSF@LO@HMWCNTs composite microcapsules. The chemical structure, microstructure, and physical properties of the microcapsules were characterized and analyzed. Two types of microcapsules were respectively loaded into the epoxy resin coating structure to construct PSF@LO/EP and PSF@LO@HMWCNTs/EP composite coating, and the influence of carbon nanotube doping on the hydrophobicity, corrosion resistance, and self-healing performance of the self-healing coating were investigated. The results indicate that the core-to-wall ratio of 2:1 PSF@LO microcapsules have the highest encapsulation efficiency, at 11.76%. The prepared PSF@LO microcapsules and PSF@LO@HMWCNTs microcapsules have good dispersion effect, regular morphology and good sphericity. The doping of carbon nanotubes has improved PSF@LO thermal decomposition temperature and hydrophobicity of microcapsules. The thermal decomposition temperatures of PSF@LO and PSF@LO@HMWCNTs microcapsules are 140 ℃ and 170 ℃ respectively, and the water contact angles are 85° and 124°. Electrochemical experiments have shown that the impedance modulus values of the epoxy coating of loading 10% PSF@LO microcapsules and 5% PSF@LO@HMWCNTs microcapsules for corrosion resistance reach 8.9 × 104 Ω/cm2 and 2.30×106 Ω/cm2 respectively.
  • Preparation and properties of functional silica/natural rubber composites
    CHENG Shuaishuai, CHENG Huatao, DUAN Haoyu
    Journal of Functional Materials. 2025, 56(4): 4193-4199. https://doi.org/10.3969/j.issn.1001-9731.2025.04.024
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    Natural rubber (NR) is widely used in the field of rubber products due to its excellent properties. However, the dispersion of fillers and the interfacial interaction between fillers and rubber have always been key factors limiting the performance of filler-reinforced rubber composites. By using the chemical in-situ deposition method to generate sulfur on the silica (SiO2), the SiO2-S filler with both reinforcing and vulcanizing functions was obtained. The NR/SiO2-S composites was prepared through the latex blending method and hot press vulcanization process. The effects of different SiO2 structures on the crosslinking structure, interfacial interaction, mechanical properties, heat build-up and thermal conductivity of NR composites were studied. The results showed that the NR composites reinforced with SiO2-S had better dispersion, with tensile strength, tear strength, heat build-up value, and thermal conductivity of 21.2 MPa, 33.75 N/mm, 8.9 ℃, and 0.54 W/(m·K), respectively. Moreover, when used as tread rubber, it could effectively reduce the tire core temperature by 11 ℃, showing good thermal control capability. This indicates that the study has the potential to provide new insights for the development of high-performance and long-life tire rubber composites.
  • Preparation of Al2O3 balls loaded ZnO and its photocatalytic degradation
    ZHAO Shuang, DUO Xi, SHI Lan, SHENG Xianliang
    Journal of Functional Materials. 2025, 56(4): 4200-4206. https://doi.org/10.3969/j.issn.1001-9731.2025.04.025
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    In this research, ZnO/Al2O3 composite photocatalysts supported by ZnO anoparticles on spherical alumina (Al2O3) were prepared by sol-gel method combined with calcination. The structures of the produced ZnO/Al2O3 was studied and examined utilizing spectroscopic techniques such as X-ray diffraction (XRD) and scanning electron mi-croscopy (SEM). At the same time, utilizing photocatalytic degradation of methyl orange(MO) as a simulated probe reaction, the effects of calcination temperature, starting concentration of zinc acetate (Zn(OAc)2), particle size of Al2O3 spheres, and dosage of ZnO/Al2O3 on the catalytic activity of the photocatalyst were examined. The results show that the ZnO/Al2O3 catalyst is supported by cotton-like ZnO in a non-uniform state on the surface of Al2O3, with a specific surface area of 8.45 times that of pure ZnO. When the calcination temperature is 500 ℃, the starting concentration of zinc acetate is 0.25 g/mL, the particle size of Al2O3 is 3-5 mm, and the weight of ZnO/Al2O3 catalyst is 6 g, the degradation rate of methyl orange is the greatest, reaching 97.1%. Meanwhile, ZnO/Al2O3 photocatalyst is easy to separate, can be recycled many times, and have strong photocatalytic degradation effects on organic dyes such as Tetracycline, Congo red(CR), and acid fuchsin(AF).
  • Wear behavior of high-entropy alloys with
    DONG Zhaoshuai, LI Xinmei
    Journal of Functional Materials. 2025, 56(4): 4207-4212. https://doi.org/10.3969/j.issn.1001-9731.2025.04.026
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    In this study, molecular dynamics simulations were used to analyze in depth the wear behaviour of isotropic AlCoCrFeNi and non-isotropic AlxCoCrFeNi high-entropy alloys at the nanoscale. It is found that the friction coefficients of both alloy models increase with increasing indentation depth, but the AlxCoCrFeNi alloy exhibits lower friction coefficients and superior normal load carrying capacity. The number of wear particles increases with sliding distance and is mainly concentrated in the indenter front and wear mark edge region, although the AlxCoCrFeNi model has a higher number of wear atoms with a lower stacking height. Dislocation analysis shows that there is also a significant difference in the dislocation behaviour of the two models as the indentation depth increases, with the dislocations in the AlCoCrFeNi model mainly concentrated at the lower end of the abrasive grain, whereas the dislocations in the AlxCoCrFeNi model are formed mainly on both sides of the abrasive grain. These findings provide important insights into the understanding of the microscopic wear mechanism of high-entropy alloys and provide theoretical support for the design of gradient-structured materials with excellent wear resistance.
  • Preparation of MnCo2S4 by primary hydrothermal method and study of its properties
    FENG Guowei, ZHONG Weili, WANG Bing, TANG Lidan, SHANG Jian, QI Jingang
    Journal of Functional Materials. 2025, 56(4): 4213-4220. https://doi.org/10.3969/j.issn.1001-9731.2025.04.027
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    MnCo2S4 electrode materials were synthesized using primary hydrothermal method with cobalt chloride, manganese chloride and sodium sulfide as raw materials and ethylene glycol as solvent, and the MnCo2S4 materials prepared with different hydrothermal parameters were obtained by changing the hydrothermal temperature and time. The sample junctions were characterized by XRD, SEM and EDS, and the results showed that the hydrothermal temperature and time had an effect on the structure, morphology and electrochemical properties of MnCo2S4, and the distribution of the needle-like morphology obtained by the hydrothermal temperature of 120 ℃ and the hydrothermal time of 8 h was dense and relatively uniform. KOH was chosen as the electrolyte of the aqueous system, while activated carbon was used as the negative active material to construct a supercapacitor with asymmetric structure. The electrochemical test results showed that the mass specific capacitance of the MnCo2S4 electrode material was 1 412.3 F/g when the current density was 1 A/g, and the capacitance of the prepared supercapacitor reached 76.2 F/g, with a voltage retention of 25.6% in constant current charging and discharging. The good power density and energy density of the material can be seen in the values.
  • Synthesis of GO/BiOI composites for photocatalytic degradation of congo red
    QUAN Yulian, LIANG Yajie, CHENG Ying, ZHANG Guiqin, LI Fengxin, ZHAO Jieyu
    Journal of Functional Materials. 2025, 56(4): 4221-4227. https://doi.org/10.3969/j.issn.1001-9731.2025.04.028
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    A facile microwave-assisted solvothermal method was successfully used to prepare graphene oxide/bismuth oxyiodide (GO/BiOI) composites, which were characterized for their phase structure, micro-morphology, and spectral properties. Under LED visible light, the photocatalytic degradation performance of GO/BiOI for congo red (CR) was studied, and the effects of GO content, catalyst dosage, and pH on the photocatalytic activity of GO/BiOI were investigated. The results showed that the introduction of GO did not alter the phase of BiOI, and the bandgap width of the GO/BiOI composite was 2.06 eV. The heterogeneous structure formed by GO and BiOI significantly broadened the light absorption range. The incorporation of GO facilitated interfacial charge transfer and reduced the recombination probability of electron-hole pairs. Compared to BiOI, after 100 minutes of LED illumination, the degradation rate of CR by 1 wt% GO/BiOI increased from 48.5% to 87.5%.
  • Preparation of rare earth metaland nitrogen co-doped carbon based catalysts and activating PMS to degrade Rhodamine B
    QU Chuanjian, WAN Yuanyuan, WANG Lisheng, WANG Xiaohan, WU Zhen, GUO Litong
    Journal of Functional Materials. 2025, 56(4): 4228-4236. https://doi.org/10.3969/j.issn.1001-9731.2025.04.029
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    MOF materials have a broad application prospect in many fields due to their microporous structure and high porosity. In the present work, multivariate rare-earth metal and N co-doped carbon-based catalysts were synthesized by high-temperature calcination of MOF precursor materials, and their catalytic performance for permonosulphate activation was investigated by using RhB as the target pollutant. The results showed that the porous carbon-based catalysts with uniform co-doping of Fe, Co, Sm, and N were prepared by using MOF as the precursor. And their specific surface area reached 226 m2/g, with an average pore size of about 3 nm. The RhB pollutant in water (100 mg/L) can be 100% removed in 10 min with 1 mmol/L PMS and 0.042 g /L FeCoNiSm catalyst. And through calculation, it could be concluded that the reaction system was deduced to be a diffusion-controlled reaction. Based on the free radical quenching reaction results, it could be concluded that 1O2 dominated the system with a contribution of 93.80% to the system.
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