Nature Communications
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2024
·Vol. 15
·期 1
·1-13
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IF 14.7
Lin Xiaoyun,Du Xiaowei,Wu Shican,Zhen Shiyu,Liu Wei,Pei Chunlei,Zhang Peng,Zhao Zhi-Jian,Gong Jinlong
Low-cost, efficient catalyst high-throughput screening is crucial for future renewable energy technology. Interpretable machine learning is a powerful method for accelerating catalyst design by extracting physical meaning but faces huge challenges. This paper describes an interpretable descriptor model to unify activity and selectivity prediction for multiple electrocatalytic reactions (i.e., O 2 /CO 2 /N 2 reduction and O 2 evolution reactions), utilizing only easily accessible intrinsic properties. This descriptor, named ARSC, successfully decouples the atomic property (A), reactant (R), synergistic (S), and coordination effects (C) on the d -band shape of dual-atom sites, which is built upon our developed physically meaningful feature engineering and feature selection/sparsification (PFESS) method. Driven by this descriptor, we can rapidly locate optimal catalysts for various products instead of over 50,000 density functional theory calculations. The model’s universality has been validated by abundant reported works and subsequent experiments, where Co-Co/Ir-Qv3 are identified as optimal bifunctional oxygen reduction and evolution electrocatalysts. This work opens the avenue for intelligent catalyst design in high-dimensional systems linked with physical insights.
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ACS Applied Polymer Materials
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2024
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IF 4.4
Huihui Zhang,Mengmeng Kang,Xin Shi,Yubo Xu,Qiaoqiao Liu,Bingcheng Ge,Shuyan Gao
The extensive and inflexible molecular structure, coupled with the significant presence of ionized carboxyl groups (−COO–) and hydroxyl groups (−OH) in carboxymethyl cellulose (CMC), leads to inadequate water resistance and mechanical properties of films made from CMC. Consequently, their application in the packaging industry is limited. Herein, CMC/sodium alginate (SA)/carbon quantum dots (CQDs)/H+ (CSCH) films are prepared by ionized carboxyl protonation (acid impregnation) using CMC as a substrate and SA as a reinforcement filler. The protonation of the −COO– groups of CMC and SA by the H+ from the acid reduces the electrostatic repulsion between the molecular chains of CMC and SA. Meanwhile, this also strengthens the hydrogen-bonding network within the CMC composite film and collaborates with SA to enhance the strength of the CMC composite film and improve its water resistance. Additionally, the introduction of CQDs provides excellent ultraviolet (UV)-shielding properties of CSCH films. As a result, the water-resistant CSC2H150 film exhibits outstanding mechanical properties (tensile strength: 60.00 MPa), water resistance (solubility rate: 20.32%), and an average UV transmittance of 5.18%. The study proposes a simple approach for making water-resistant UV-shielding packaging materials with good mechanical properties, promising many applications.
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INORGANIC CHEMISTRY
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2024
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IF 4.3
Jinlong Liu,Ziyu Luo,Jiayun Wu,Dong Qian,Weixiong Liao,Geoffrey I. N. Waterhouse,Xiangxiong Chen
The oxygen reduction reaction (ORR) plays a vital role in many next-generation electrochemical energy conversion and storage devices, motivating the search for low-cost ORR electrocatalysts possessing high activity and excellent durability. In this work, we demonstrate that iron–cobalt phosphide (FeCoP) nanoparticles encapsulated in a N-doped carbon framework (FeCoP@NC) represent a very promising catalyst for the ORR in alkaline media. The core–shell structured FeCoP@NC catalyst offered outstanding ORR activity with a half-wave potential (E1/2) of 0.86 V vs reversible hydrogen electrode (RHE) and excellent stability in a 0.1 M KOH electrolyte, outperforming commercial Pt/C and many recently reported noble-metal-free ORR electrocatalysts. The superiority of FeCoP@NC as an ORR electrocatalyst relative to Pt/C was further verified in prototype zinc-air batteries (ZABs), with the aqueous and flexible ZABs prepared using FeCoP@NC offering excellent stability, impressive open circuit voltages (1.56 and 1.44 V, respectively), and high maximum power densities (183.5 and 69.7 mW cm–2, respectively). Density functional theory calculations revealed that encapsulating FeCoP nanoparticles in N-doped carbon shells resulted in favorable electron penetration effects, which synergistically regulated the adsorption/desorption of ORR intermediates for optimal ORR performance while also boosting the electronic conductivity. Our findings offer valuable new insights for rational design of transition metal phosphide-based catalysts for the ORR and other electrochemical applications.
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LANGMUIR
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2024
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IF 3.7
Ze Qiu,Yingzhangyang Liu,Wencai Cheng,Congcong Ding
In this research, we focus our attention on the leaching peculiarity of uranium-containing Mg–Al layered double hydroxide (LDH) which is one kind of waste sediment in uranium tailings, generated by the alkalinization of uranyl raffinate. The effect of inorganic (CO32–, SO42–, PO43–) and organic (C2O42–, C6H6O72–, C6H16O24P62–) anions were investigated. Atomic force microscopy result showed that the thickness of CO32–-LDH increased to 8.6 nm compared to original LDH whose thickness was 6.7 nm. Compared with the control sample (5.58 μm), the grain size with C6H16O24P62– anion grew to 7.04 μm. A large amount of CO32– can stay in LDH, up to 1.78 mol percent, while the C6H16O24P62– anion was only 0.41 mol percent. X-ray diffraction results showed that the anions could change the crystal structure of LDH, especially the C6H18O24P6 anion, and theoretical calculation also conformed this result. The leaching tests showed that the introduction of anions improved the leaching efficiency of UO22+ from LDH. The introduction of anions destroyed the super buffer property of LDH. Theoretical calculation results indicated that the anions could grab UO22+ and help the UO22+ escape from the LDH. This research gave guidance for long-term disposal of uranium-containing tailings.
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BMC Chemistry
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2025
·Vol. 19
·期 1
·1-12
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IF 4.6
Yin Tingting,Li Qiaowen,Sun Huan,Zheng Jin,Wang Yuanyuan,Luo Yi,Wang Li
Background This work intended to assess the disinfection efficacy of hypochlorous acid (HA) and silver nanoparticles (AgNP) disinfectants in disinfecting the dental unit waterlines (DUWL) during comprehensive oral treatment and explore their potential applications in the oral medical environment. Methods: Firstly, AgNP solution was prepared and evaluated through X-ray diffraction (XRD), field emission transmission electron microscope (FE-TEM), and stability tests. Subsequently, 15 dental units were selected and randomly assigned to three groups, each receiving a different disinfection method. Specifically, one group (5 units) received HA disinfectant (HA group), one group (5 units) received AgNP disinfectant (AgNP group), and another group (5 units) received a combination of HA and AgNP disinfectant (HA + AgNP group). Bacterial counts before and after disinfection were compared and analyzed at four sites on the dental units: high-speed handpiece tubing, mouthwash, ultrasonic scaler, and three-way syringe. Results The growth of biofilm on the waterlines was observed using scanning electron microscopy (SEM) and laser confocal microscopy (LCM). The results indicated that AgNP solution was successfully prepared and demonstrated excellent stability. There was no significant difference in the average weekly number of patients treated across the three groups ( P > 0.05). After disinfection, bacterial counts were significantly reduced in all groups. Compared to the HA and AgNP groups, the HA + AgNP group exhibited a markedly lower bacterial count, with statistical significance ( P < 0.05). The compliance rates observed during the first disinfection and two weeks post-disinfection were slightly lower in the HA and AgNP groups compared to the HA + AgNP group, although no significant statistical difference was found ( P > 0.05). SEM images revealed uneven biofilm plaques on the inner surface of the pipes prior to disinfection, embedded within a dense matrix, while the biofilm was visibly disrupted post-disinfection. LCM software analysis showed that, compared to the HA and AgNP groups, the HA + AgNP group had a significantly lower percentage of live bacteria on the biofilm post-disinfection ( P < 0.05). Conclusion Compared to any single disinfectant regimen, the combined use of HA and AgNPs effectively inhibited bacterial growth and exerted a significant destructive effect on biofilms. Therefore, this combination is expected to be a viable option for disinfection of DUWL in the oral healthcare setting. Clinical trial number Not applicable.
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JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
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2024
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IF 1.5
Liang Lili,Cheng Qian,Yang Zhou,Lin Xiaoyan,Chen Yan,Luo Xuegang
The extraction of uranium from strong acidic radioactive wastewater is vital and challenging to sustainable development of nuclear energy. In order to improve the selective uranium adsorption, a phytic acid decorated multiple hydorgel network (MA-U-PA/GG-CS-Ca) was constructed by incorporating phytic acid modified covalent organic polymers to gellan gum and chitosan hydrogel by supramolecular self-assembly. The results indicated that the selectivity ratio (SU) of MA-U-PA/GG-CS-Ca for uranium adsorption increased from 28 to 72%. The adjacent –P = O groups within the phytic acid molecule reduces the free energy of the coordination reaction with uranium, which is favorable to the uranium adsorption under acidic condition.
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
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2024
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IF 7.7
Huanhui Zhan,Ju Liu,Ping Wang,Chenfei Wang,Zhongguo Wang,Muhua Chen,Xinbao Zhu,Bo Fu
In the field of building energy conservation , the development of biodegradable biomass aerogels with excellent mechanical performance, flame retardancy and thermal insulation properties is of particular importance. Here, a directional freeze-drying method was used for fabricating composite sodium alginate (SA) aerogels containing functionalized ammonium polyphosphate (APP) flame retardant . In particular, APP was coated with melamine (MEL) and phytic acid (PA) by a supramolecular assembly process. Through optimizing the flame retardant addition, the SA-20 AMP sample exhibited excellent flame retardant and thermal insulation properties, with the limiting oxygen index of 38.2 % and the UL-94 rating of V-0. Such aerogels with anisotropic morphology demonstrated a low thermal conductivity of 0.0288 (W/m·K) in the radial direction (perpendicular to the lamellar structure). In addition, as-obtained aerogels displayed remarkable water stability and mechanical properties, indicating significant potential for practical applications.
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Materials Today Communications
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2024
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IF 3.7
Shuoshuo Yu,Xin Li,Ting Zhang,Xiaofeng Yuan,Liqing Chen,Bochao Yang,Yi Wang
In order to improve the shape stability of phase change materials (PCMs) while ensuring excellent thermal energy storage / release and photo-thermal conversion performance, three-dimensional metal-organic network (MON) containing polyethylene glycol (PEG) and graphene oxide (GO) composite phase change gels (PEG/MON-G) were prepared. The morphology, structure and thermal-physical properties of the gels were investigated by various instruments. The results indicated that PEG was embedded in the three-dimensional MON constructed by coordination and hydrogen bonding of zinc ions , phytic acid and Kevlar nanofibers , ensuring the shape stability of PEG/MON-G up to 120 °C within the experimental range. Due to the dynamic fracture and recombination of coordination and hydrogen bonding interactions, the composite PCMs exhibited excellent deformability. The melting and crystallization enthalpy of PEG/MON-G containing 89.5 wt% of PEG were 143.9 J·g −1 and 141.0 J·g −1 , respectively. PEG/MON-G also had good thermal reliability, in which the phase transition temperature of the melting process reduced by only 0.1 °C and the enthalpy changed only 1.4% after 200 cycles. In addition, the photo-thermal conversion efficiency of the composite phase change gels reached 74.6%. In conclusion, this study provides a new strategy for preparing the shape-stabilized PCMs.
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JOURNAL OF POWER SOURCES
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2024
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IF 8.1
Yuanze Meng,Zihao Li,Liying Wang,Xijia Yang,Yue Yang,Xuesong Li,Yi Jiang,Yang Gao,Wei Lü
In this study, first principles calculations are performed to investigate the relevant energy storage mechanisms of PEDOT:PSS membranes and WO 3 /MnO 2 . The calculation results indicate that the modified PEDOT:PSS reduces the interaction force between cation and inorganic material lattice , weakens the adsorption energy, and accelerates the electrochemical reaction kinetics. Simultaneously, the prepared composite material exhibits a higher state density and more energy orbitals. The cations of the electrolyte can be stored in the s and p orbitals of the material, leading to significant hybridization of electron clouds in these orbitals and improving the conductivity of the material. Based on the above calculation results, a WO 3 /MnO 2 self-healing electrochromic energy storage device is prepared. The device has a high specific capacitance (10.81 mF cm −2 ) and excellent cycle retention performance (97% retention rate after 1000 cycles), which ensures its efficient energy storage and reliable durability. Furthermore, the device has the self-healing capability to restore most of its functions even in the event of damage, ensuring its long-term utilization.
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MICROCHEMICAL JOURNAL
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2024
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IF 4.9
Linbo Deng,Pingying Xie,Yansha Gao,Qi-e Zhang,Shuyue Guo,Jiawei Liu,Changxi Deng,Xiaoqiang Wang,Linyu Wang,Limin Lu
The development of a low-cost, accurate sensing strategy for trace levels of chloramphenicol (CAP) residues in food is crucial but remains challenging. In this study, a high-performance electrochemical platform was developed to detect CAP in animal-derived foods using Ni 2 P embedded N, P-co-doped mesoporous carbon nanospheres (Ni 2 P@N,P-MCS). The Ni 2 P@N,P-MCS material, with a unique mesoporous structure and large specific surface area, exhibited excellent adsorption properties. The N, P-co-doped heteroatoms enhanced the electric conductivity and active centers of MCS, facilitating fast mass transport and electron transfer. The introduction of Ni 2 P increased the active sites and enhanced the electrocatalytic activity. Leveraging these advantages, the electrochemical sensor based on Ni 2 P@N,P-MCS demonstrated outstanding detection performance with a wide linear range from 0.04 to 250 μM and a low limit of detection of 12 nM. The sensor also showed good reproducibility, stability, and anti-interference properties. Furthermore, the sensor was successfully tested in milk and pork samples, showing satisfactory recovery rates and indicating its feasibility for real sample analysis.
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Journal of Environmental Chemical Engineering
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2024
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IF 7.4
Yiping Feng,Pingping Chen,Xingye Lian,Chenyi He,Chaoyu Zheng,Haijian Lu,Longyong Lin,Guoguang Liu,Yirong Deng
Addressing the challenge of removing rare earth elements (REEs) from wastewater generated during mineral processing , this study successfully synthesized oxygen- and phosphorus-doped graphitic carbon nitride (OP-CN) and evaluated its capability to adsorb REEs from synthetic solutions containing La(III), Ce(III), Gd(III), and Yb(III). Characterization results indicated that OP-CN, being more porous than CN, has a larger specific surface area and greater pore volume, along with oxygen and phosphorus functional groups, which are advantageous for REEs adsorption. The maximum adsorption capacities of OP-CN for the target REEs achieved ranging from 76.2 to 111.7 mg g − 1 at 25 °C and a pH of 5.0. Thermodynamic analysis showed that the adsorption processes between OP-CN and REEs are favorable, spontaneous, and exothermic. Through characterization and computational chemistry analysis, identified pore filling, ion exchange, surface complexation, and potent electrostatic attraction as crucial for the efficient adsorption of REEs. The adsorption was found to be optimal within a pH range of 3.0 to 7.0 and was minimally influenced by common anions and cations in the solution. Notably, OP-CN maintained high adsorption efficiencies across various natural water matrices and proved to be effective over five usage cycles. The integration of N, O, and P active sites, along with the negative charges on OP-CN, offers a promising approach for the efficient separation and recovery of REEs from waste streams.
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CHEMICAL ENGINEERING JOURNAL
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2024
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IF 13.3
Fanjun Yu,Zhichen Ba,Zhizun Gao,Yonggui Wang,Yanjun Xie,Haigang Wang,Zhe Qiu,Zefang Xiao
The development of effective and eco-friendly wood-based functional composites is crucial for maximizing the value of forest resources. In this paper, we propose a novel method for preparing an aqueous-phase flame retardant (MPUC) using carboxymethylation alkali lignin, phytic acid, and melamine-urea-glyoxal resin. This approach aims to manufacture modified wood (MW/MPUC) with exceptional flame-retardant and smoke-suppressing properties. The results from the cone calorimeter test indicate that the modified wood achieved a remarkable reduction of up to 56.8 % in total heat release and an impressive 92.3 % decrease in total smoke production. Furthermore, the limiting oxygen index increased significantly from 23.6 % (natural wood) to 41.5 % (MW/MPUC-2). Notably, all modified wood successfully passed the V-1 test for UL-94 flammability rating. Further, our investigation into the gas-phase products formed during pyrolysis and the condensed-phase system created after combustion has led us to propose potential flame-retardant mechanisms for these flame retardants. Moreover, modified wood had improved mechanical properties and dimensional stability than natural wood. In addition, we extended the application of MPUC-2 flame-retardant to other flammable materials and demonstrated its excellent flame-retardant properties. Thus, the proposed strategy provided a new approach for preparing wood-based flame-retardant composites with lignin-based N-P flame retardants.
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