SENSORS AND ACTUATORS B-CHEMICAL
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2025
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IF 7.7
Luheng Wang,Maoyuan Nan,Xisi Long
The coil-shaped element based on α-Fe 2 O 3 doped multi-walled carbon nanotubes (MWCNTs) is fabricated by sputtering and spraying technology for simultaneously measuring the gap and ethanol vapor at room temperature. The experimental results show that with the increase of spraying time, the gas response properties of MWCNTs-based coil-shaped elements change from p-type to n-type, while the gas response properties of the coil-shaped elements based on α-Fe 2 O 3 doped MWCNTs change from n-type to p-type with the increase of mass ratio of α-Fe 2 O 3 to MWCNTs. Particularly, the coil-shaped element with a mass ratio of 100 exhibits the highest gas response value and gap sensitivity in the gap range of 0–0.5 mm, the gas response value of impedance amplitude, impedance angle, and resistance is 0.659 %, 0.265 %, and 6.768 % at the ethanol vapor concentration of 5000 ppm, respectively. The absolute/relative gap sensitivity of impedance amplitude and impedance angle is 54,101.8 Ω·mm −1 /4.589 %·mm −1 and 2.069°·mm −1 / 5.287 %·mm −1 in the gap range of 0–0.1 mm, respectively. Finally, a signal processing method is proposed for the simultaneous measurement of ethanol vapor concentration and gap. These results lay a foundation for the development of MWCNTs-based sensors and the sensors applied between narrow gaps.
研究领域:
传感器技术
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材料科学
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高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2025
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IF 4.7
Hao Ai,Qiushuo Li,Qiong Xu,Xiangying Li,Degen Li,Qiong Wu
To elucidate the modulation mechanism of halogen substitution on the electronic structure and solid-state packing of half-Salen Schiff base complexes, a combination of single-crystal X-ray diffraction, spectroscopic characterization, and density functional theory (DFT) calculations was employed. The research reveals a subtle balance: constrained by the non-planar conformation of the ligand, chloro-substitution results in minimal perturbation of the frontier molecular orbitals (FMOs), with the HOMO-LUMO gap only slightly decreasing from 2.87 eV to 2.80 eV. In stark contrast, the intermolecular interactions are significantly enhanced. Hirshfeld surface analysis and binding energy (ΔE) calculations confirmed that the newly formed C–H···Cl and halogen-π non-covalent interactions increased the pathways for intermolecular interactions, strengthening the dimer binding energy from –23.67 kcal/mol to –25.90 kcal/mol. These findings deepen the understanding of the effects of halogen substitution and provide new experimental and theoretical evidence for the regulation of band gaps and intermolecular interactions in Schiff base complexes .
研究领域:
无机化学
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配位化学
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材料科学
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物理化学
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晶体工程
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理论化学
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高影响因子
MRS BULLETIN
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2024
·Vol. 50
·期 2
·101-114
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IF 4.1
Cheng Danpeng,Sha Wuxin,Guo Yaqing,Tang Shun,Zhong Jun,Du Jinqiao,Tian Jie,Cao Yuan-Cheng
The crystal structure evolution of LiNi x Co y Mn 1− x−y O 2 (NCM) lithium-ion batteries has a significant impact on battery performance. Using the crystal structure observed by advanced scanning transmission electron microscopy (STEM) equipment as input for simulation calculations, rather than theoretical atomic configurations, can improve simulation accuracy. The rise of deep learning models has enhanced the analytical efficiency of STEM images and brought dawn to battery research. However, there are still very few atomic detection models that can be generalized to different crystal structures, such as the layered phase and rock-salt phase of NCM. We propose a novel AtomSeg model that enables one-stage, real-time atomic detection in STEM images, significantly enhancing segmentation accuracy. Additionally, we introduce a framework that combines AI-driven segmentation results with simulation calculations, leveraging real atomic coordinates to more accurately reflect the actual atomic states. AtomSeg is only trained on simulated STEM images of rock-salt phases while it can be implemented in real STEM images of different scales and phases. Compared to previous deep learning methods, AtomSeg has improved the accuracy of identifying the positions and types of atoms and defects. Subsequently, AtomSeg was used to segment instances of STEM images from NCM, and the segmented localization information was used to reconstruct a three-dimensional atomic model, which was then used for simulation calculations of lithium migration properties. This research paradigm can improve the utilization of STEM data and the accuracy of simulation calculations, effectively promoting the integration of deep learning with material experimental characterization and simulation calculations. Impact statement The groundbreaking advancements in understanding the crystal structure evolution of LiNi x Co y Mn 1− x−y O 2 (NCM) lithium-ion batteries, as detailed in our research, have profound implications for energy-storage devices. By leveraging advanced scanning transmission electron microscopy (STEM) technology and integrating it seamlessly with simulation calculations, we have paved a new path toward more precise and predictive battery design. The emergence of deep learning has further accelerated materials research progress, revolutionizing the way STEM images are analyzed. However, the scarcity of generalized atomic detection models for diverse crystal structures still hinders the applications of deep learning analytical tools. Our proposed AtomSeg model can identify atomic positions and types with unprecedented accuracy in real STEM images, demonstrating the feasibility of real-time atomic detection across different scales and phases. Moreover, the utilization of AtomSeg-segmented STEM images to reconstruct three-dimensional atomic models has opened up new avenues for simulating lithium migration properties. This achievement underscores the power of deep learning in bridging the gap between experimental characterization and computational modeling. In summary, this research paradigm represents a paradigm shift in battery research, demonstrating how advanced computational techniques can be harnessed to unlock the full potential of experimental data. The central innovation lies in our approach of utilizing experimentally observed crystal structures as input for simulation models, as opposed to relying solely on theoretical atomic configurations. This shift has significantly boosted the accuracy of simulations. We believe it will establish a new framework for materials research and development. Graphical abstract
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JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
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2020
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IF 3.442
Linjuan Wang,Ling Zan
Industrial wastewater containing heavy metal ions can cover the full pH range according to the manufacturing process. Alkaline wastewater treatment is still a great challenge because Cr 6+ therein has a more negative reduction potential (Cr 2 O 7 2− + 14H + + 6e − = 2Cr 3+ + 7H 2 O (E Cr 6+ (Cr2O7 2− /Cr 3+ ) = E θ − RT nF ln [ OH ] − ) than in acid solution, in which it can be easily reduced by numerous reagents. In this study, weakly alkaline Cr 6+ solution has been used to simulate weakly alkaline industrial wastewater, and a reagent capable of excellent reduction efficiency therein has been developed. A series of band-gap-energy-adjustable NiS-Zn x Cd 1- x S composites has been synthesized by a one-pot hydrothermal method . A more negative conduction band position for Zn x Cd 1- x S has been achieved by doping and changing the amount of Zn 2+ ions to ensure a superior photoreduction ability. All modified samples show excellent photocatalytic efficiency. For example, the reduction efficiency of 10%NiS–Zn 0.25 Cd 0.75 S sample is threefold higher than that of Zn 0.25 Cd 0.75 S and sixfold higher than that of CdS when deployed at a catalytic level for 30 min. Multiple characterization methods have been applied, and the results show that the improved efficiency can be ascribed to intimate contact between Zn 0.25 Cd 0.75 S and NiS. Photoluminescence (PL) and photocurrent measurements and electrochemical impedance spectroscopy (EIS) further elucidate the catalytic mechanism and imply an enhanced charge-carrier separation efficiency between Zn 0.25 Cd 0.75 S and NiS.
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高影响因子
GREEN CHEMISTRY
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2016
·Vol. 18
·期 12
·3628-3639
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IF 8.506
Xiaofeng Ning,Sugang Meng,Xianliang Fu,Xiangju Ye,Shifu Chen
In this study, a nanoparticle structure of CdS with cubic phase (CdS-G) was prepared by a facile solid-state reaction at room temperature for the first time. CdS-G can be used as a highly active photocatalyst for selective oxidation of p-methoxybenzyl alcohol (pMBA) to p-methoxybenzaldehyde (pMBAD) and reduction of nitrobenzene (NB) to aniline (AL) in a coupled reaction system under green mild reaction conditions through visible light irradiation. Compared with the counterparts prepared by the conventional precipitation method (CdS-P) and hydrothermal method (CdS-H), the photocatalytic performance of CdS-G is greatly improved owing to the unique features of the nanostructure, the high surface area, pore volume, visible light absorption and photoelectric properties. The yield of pMBAD (AL) over CdS-G is about 1.6 (5.2) and 1.9 (20.8) times higher than that over CdS-P and CdS-H, respectively. The CdS-G sample exhibits excellent selectivity and stability because its valence band (VB) and conduction band (CB) positions matched well with the redox potentials of pMBA/pMBAD and NB/AL. Furthermore, the photogenerated holes and electrons can be efficiently and directly reacted with pMBA and NB, respectively. The photocatalytic selective oxidation and reduction reaction is a synergistic reaction via producing and consuming protons. The photogenerated holes and electrons could be utilized thoroughly to produce pMBAD and AL, respectively. The molar ratio of pMBA and NB was 3 : 1, and the yield of pMBAD and AL could be successfully achieved at a theoretical ratio of 1 : 1. This work highlights the promising scope for selective organic synthesis in one reaction system under mild conditions using photogenerated electrons and holes directly and simultaneously.
研究领域:
化学
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材料科学
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环境科学
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高影响因子
KOREAN JOURNAL OF CHEMICAL ENGINEERING
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2022
·Vol. 39
·期 8
·2127-2137
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IF 3.146
Luo Ze,Li Jinlong,Sui Guozhe,Zhuang Yan,Guo Dongxuan,Xu Rongping,Liang Shuang,Yao Hong,Wang Chao,Chen Shijie
Developing an efficient, environmentally friendly, and pollution-free catalyst with excellent visible light catalytic activity is a promising strategy for dye wastewater treatment. Herein, the rod-like hollow BiOCl x Br 1− x (x=1, 0.75, 0.5, 0.25, 0), with an adjustable band gap, was successfully prepared using Bi-based metal-organic framework as template. The corresponding hollow assembly and introduction of Br − imparted valuable structural advantages and intrinsic characteristics for improved photocatalytic activity. Significantly, the degradation efficiency of BiOCl 0.5 Br 0.5 for the Rhodamine B (RhB) solution reached 92% under visible light illumination for 90 min, which is considerably higher than that of CAU-17-derived Bi 2 O 3 and BiOCl. Overall, these findings shed fundamental insight on constructing novel photocatalysts with excellent visible light driven photocatalytic activity and offered a new method for treating dye wastewater.
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高影响因子
CHINESE JOURNAL OF CATALYSIS
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2023
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IF 16.5
Zhijie Zhang,Xuesheng Wang,Huiling Tang,Deben Li,Jiayue Xu
Modulating the internal electric field (IEF) represents a potential strategy to stimulate the photocatalytic activity of heterojunctions, especially S-scheme photocatalysts. Herein, a Cs 3 Bi 2 Br 9 @V O -In 2 O 3 (CBB@V O -In 2 O 3 ) S-scheme heterojunction, of which Cs 3 Bi 2 Br 9 perovskite quantum dots (PQDs) are embedded into mesoporous V O -In 2 O 3 hosts, is rationally designed as a cornerstone for further IEF manipulation. Briefly, by introducing oxygen vacancies (V O ) into the composed reduction semiconductor (mesoporous In 2 O 3 ), an enlarged Fermi level ( E F ) gap between CBB and V O -In 2 O 3 is achieved, yielding an intensified IEF over the CBB@V O -In 2 O 3 heterojunction. Such an enhanced IEF affords a much more robust driving force for directional carrier delivery, leading to accelerated carrier transfer of CBB@V O -In 2 O 3 heterojunction. Consequently, the optimized CBB@V O -In 2 O 3 heterojunction features desirable CO 2 -to-CO conversion efficiency, and its CO production rate reaches 130.96 μmol g −1 h −1 . The reaction intermediates and CO 2 photoconversion pathway were unraveled by in-situ diffuse reflectance infrared Fourier transform spectroscopy. Combining with the DFT calculation, it was revealed that oxygen vacancies in V O -In 2 O 3 act as reactive centers, which optimize the coordination modes of the intermediates, thus reducing the activation energy for photocatalytic CO 2 reduction. Our work demonstrates that the IEF modulation of S-scheme-based heterojunction could significantly boost the charge separation and then to drive efficient catalytic reaction , achieving high-efficiency solar fuel production.
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JOURNAL OF ALLOYS AND COMPOUNDS
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2026
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IF 6.7
Ziyang Zhu,Nan He,Qicheng Chen,Yingjin Zhang,Bingjian Nie,Yanda Su
Layered double hydroxides (LDH) have shown great potential in the field of high-energy-density supercapacitors, but their poor electron transport capability and limited active sites have restricted their development. In this study, a NiCoMoMnZn-LDH/MXene-10 % (HE-LDH/M-10 %) composite material featuring a three-dimensional network heterogeneous structure was successfully synthesized through the integration of nano-etching and electrostatic self-assembly techniques. By adjusting the energy band structure of the high-entropy heterojunction, the composite material exhibited conductive properties close to those of metallic materials. Meanwhile, the interlaced layered structure provided additional space for charge storage. This electrode material demonstrates an exceptionally high specific capacitance (reaching 2412.7 F·g −1 at a current density of 0.5 A·g −1 ) and remarkable cycling stability (with a retention rate of 94.3 % after 8000 cycles), surpassing most high-entropy electrode materials reported to date. The hybrid supercapacitor constructed with this positive electrode can achieve a maximum energy density of 82.7 Wh·kg −1 , indicating significant application potential. Moreover, this study elucidates the electrochemical enhancement mechanism of high-entropy heterojunctions through comprehensive experimental investigations and density functional theory (DFT) calculations. This research proposes a novel concept for advancing high-energy-density supercapacitors.
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高影响因子
JOURNAL OF ALLOYS AND COMPOUNDS
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2025
·
IF 6.3
Haihong Liu,Yumin Zhang,Huiping Shao,Zheng Yan,Xin Ke
In this work, the co-precipitation method was used to prepare Fe-doped BiOCl-modified materials for visible photocatalytic degradation of ofloxacin in water by taking advantage of the property that the acidic nature of FeCl 3 ·6H 2 O dissolved in water can improve the surface structure of the materials. In order to improve the problems of BiOCl’s poor absorption of visible light and high compounding rate of electron-hole pairs, the transition atom Fe is introduced to add impurity energy levels in BiOCl, which effectively reduces the bandgap width of the material and promotes the photogenerated electron migration of the material, and it is calculated that after modification, the band gap of the material can be reduced to 2.79 eV, which is a decrease of 0.32 eV compared to the original BiOCl (3.11 eV). Fe acts as an electron trap to capture electrons in electron-hole pairs and slows down their complexation with holes, effectively enhancing the stability of carrier separation in the material. Through free radical quenching experiments and ESR assays, it is understood that superoxide radicals are one of the free radicals needed in that act in the reaction process, indicating that the efficient electron capture enables the electrons to better react with adsorbed oxygen to generate superoxide radicals, which enhances the oxidizing ability of the system. Meanwhile, the degradation ability of modified materials on ofloxacin has been studied. Compared to the original BiOCl, under the condition of adding 50 mg/100 mL, the degradation ability of modified materials on ofloxacin has significantly improved. After 100 min of light exposure, the degradation efficiency of OFL·(10 mg/L) increased from 26.10% to 88.02%.
研究领域:
环境科学
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材料化学
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光催化
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水处理
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计算化学
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高影响因子
Materials Today Chemistry
·
2021
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IF 8.301
Zongjie Zhang,Balaji Devakumar,Shaoying Wang,Liangling Sun,Nan Ma,Wei Li,Xiaoyong Huang
White light-emitting diodes (LEDs) with high color rendering index (CRI) and low correlated color temperature (CCT) are desirable for next-generation solid-state lighting. In this work, we demonstrated an efficient near-UV-excited cyan-emitting phosphor based on Ce 3+ -doped Ca 2 LuHf 2 Al 3 O 12 (CLHAO) garnet , which could be used to cover the cyan gap for fabricating high-CRI warm-white LEDs. We found that the CLHAO:Ce 3+ samples exhibited a broad excitation band in the 300–450 nm wavelength range peaking at 400 nm, and upon 400 nm excitation they showed broad cyan emission bands in the 420–600 nm spectral region with peak positions ranging from 477 to 493 nm. The optimal CLHAO:0.02Ce 3+ sample had CIE color coordinates of (0.160, 0.255), and its internal and external quantum efficiencies were measured to be 84.3% and 60.8%, respectively. Impressively, the luminescence intensity of CLHAO:0.02Ce 3+ sample at 423 K still remained at 62% of the initial value at 303 K, and the chromaticity shift was calculated to be as low as 1.7 × 10 −2 , revealing its high thermal stability and color stability at a higher temperature. Finally, a warm-white LED device (CCT = 3,194 K) was fabricated by combining CLHAO:0.02Ce 3+ cyan phosphors with commercial blue/green/red tricolor phosphors, showing bright white-light emission with a high CRI of 89.4, which was superior to that of another warm-white LED device (CRI = 83.2) fabricated without CLHAO:0.02Ce 3+ cyan phosphors. These outstanding luminescence properties of CLHAO:Ce 3+ cyan phosphors illustrated that they offer a new feasible approach for the production of high-CRI warm-white LEDs toward high-color-quality solid-state lighting.
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高影响因子
NEUROSCIENCE LETTERS
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2020
·
IF 2.274
Ji-Duo Shen,Yue-Wen Zhang,Bao-Ying Wang,Li Bai,Shuai-Fei Lu,Lei-Lei Zhu,Ming Bai,Yu-Cheng Li,Er-Ping Xu
Growing evidence suggested that energy deficiency might be involved in the pathophysiological mechanism of depression. Energy deficiency, mainly results from mitochondrial damage, can lead to the dysfunction of synaptic neurotransmission, and further cause depressive-like behavior. The antidepressant effect of resveratrol had been widely demonstrated in previous studies; however, the underlying mechanism remains poorly understood. The present study aimed to investigate whether the antidepressant effects of resveratrol involved in the energy levels and neurotransmission in the hippocampus. We found that resveratrol and fluoxetine significantly attenuated depressive-like behaviors induced by chronic unpredictable mild stress (CUMS), which evidenced by the increased sucrose preference and the reduced immobility time in a forced swimming test. In addition, resveratrol increased hippocampal ATP levels, decreased Na + -K + -ATPase and pyruvate levels, and upregulated the levels of mitochondrial DNA (mtDNA), mRNA expression of sirtuin (SIRT)1 and peroxisome proliferator-activated receptor γ coactivator (PGC)1α. Furthermore, resveratrol and fluoxetine increased serotonin (5-HT) levels and downregulated the mRNA expression of 5-HT transporter (SERT) in the hippocampus. The decreased protein expression of growth-associated protein (GAP)-43 induced by CUMS was also ameliorated by resveratrol and fluoxetine. These findings demonstrated the antidepressant effects of resveratrol and suggested that resveratrol was able to promote mitochondrial biogenesis, enhance ATP and 5-HT levels, as well as upregulate GAP-43 expression in the hippocampus.
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PubMed
高影响因子
INORGANIC CHEMISTRY COMMUNICATIONS
·
2023
·
IF 3.8
Kai Jia,Lunshuai Nie,Yixi Guo,Xiujun Deng,Zhehui Weng,Yizhou Li,Haidong Ju
Phosphors with simple preparation, high luminous efficiency and excellent thermal stability are highly desirable for commercial white light-emitting diodes (W-LED). In the paper, a new garnet-type green phosphor LuMgAl 5 SiO 12 :Ce 3+ (LMASO:Ce 3+ ) has been successfully prepared by a high-temperature solid-state reaction. The crystal structure and photoluminescence properties were investigated in detail. X-ray diffraction and the Rietveld refinement demonstrated the crystal structure of LMASO belongs to cubic systems with an Ia 3 ¯ d (2 3 0) space group. The unit cell parameters of LMASO:0.08Ce 3+ phosphor were found to be a = 11.90418 Å and V = 1686.935 Å 3 . LMASO:Ce 3+ phosphors have two excitation bands with peaks at 340 and 436 nm, attributed to the 4f → 5d transition of Ce 3+ ions. Under excitation at 436 nm, LMASO:0.08Ce 3+ phosphor exhibits a broad and asymmetric emission band in the 450–700 nm range. Notably, a W-LED device was created by combining a 455 nm blue LED chip with the obtained green sample and the commercially available red CaAlSiN 3 :Eu 3+ phosphor. The device emitted a bright warm white light with a low correlated color temperature of 3584 K and a high color rendering index of 96.0 at a drive current of 40 mA. The article indicates that LMASO:Ce 3+ samples can serve as a potential green phosphor for W-LEDs, and offers a new strategy for designing efficient phosphors.
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