JOURNAL OF HAZARDOUS MATERIALS
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2024
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IF 12.2
Beibei Li,Ruijuan Qu,Ting Wang,Ruixue Guo,Jie Tian,Shuyi Li,Mostafa R. Abukhadra,Rehab Khaled Mahmoud,Zunyao Wang
In this investigation, we conducted a detailed analysis of the oxidation of 16 imidazole ionic liquid variants by Fe(VI) under uniform experimental setups, thereby securing a dataset of second-order reaction rate constants ( k obs ). This methodology ensures superior data consistency and comparability over traditional methods that amalgamate disparate data from varied studies. Utilizing 16 chemical structural parameters obtained via Density Functional Theory (DFT) as descriptors, we developed a Quantitative Structure Activity Relationship (QSAR) model. Through rigorous correlation analysis, Principal Component Analysis (PCA), Multiple Linear Regression (MLR), and Applicability Domain (AD) evaluation, we identified a pronounced negative correlation between the molecular orbital gap energy ( E gap) and k obs . MLR analysis further underscored E gap as a pivotal predictive variable, with its lower values indicating heightened oxidative reactivity towards Fe(VI) in the ionic liquids, leading the QSAR model to achieve a predictive accuracy of 0.95. Furthermore, we integrated an advanced machine learning approach - Random Forest Regression (RFR), which adeptly highlighted the critical factors influencing the oxidation efficiency of imidazole ionic liquids by Fe(VI) through elaborate decision trees , feature importance assessment, Recursive Feature Elimination (RFE), and cross-validation strategies. The RFR model demonstrated a remarkable predictive performance of 0.98. Both QSAR and RFR models pinpointed E gap as a key descriptor significantly affecting oxidation efficiency, with the RFR model presenting lower root mean square errors , establishing it as a more reliable predictive tool. The application of the RFR model in this study significantly improved the model's stability and the intuitive display of key influencing factors, introducing promising advanced analytical tools to the field of environmental chemistry .
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Journal of Environmental Sciences
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2024
·
IF 5.9
Jiayu Chen,Anni Wu,Jixiang Li,Chengyi Hong,Wenxiang Tang,Hu Zheng,Wei Teng
The efficient electrocatalytic nitrate (NO 3 − ) reduction to ammonia (NRA) offers a sustainable alternative for both environmental remediation and ammonia synthesis. Developing advanced electrocatalysts with rationally designed spatial arrangement of active sites and optimizing the synergetic effect among components are crucial for high efficiency and selectivity. Herein, we present Fe/N active sites decorated on porous carbon nanofibers (CNFs) with encapsulated FeCo nanoparticles (FeCo@CNFs-Fe/N) as electrocatalysts for NRA. The FeCo@CNFs-Fe/N catalyst demonstrates exceptional performance, achieving a high ammonia yield of 498.18 μmol/(h g cat ). Meanwhile, the enhanced reduction activity, especially the reduction in overpotential by 0.565 V, is 3-10 times higher than that of FeCo-encapsulated and Fe/N-modified CNFs-based catalysts. The enhanced catalytic activity is attributed to the efficient structure design and optimized spatial distribution of active sites, which enhance the electron transfer rate and decrease the reaction energy barrier. Mechanistic studies reveal that the synergetic effect between encapsulated nanoparticles and surface-modified Fe/N sites plays a crucial role in promoting efficient nitrate adsorption and selective ammonia production. These findings highlight the potential of strategically engineered CNF-based composites for nitrate reduction and other advanced electrocatalytic applications.
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Materials Today Communications
·
2025
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IF 4.5
Yan Li,Hongyang Yan,Yuanhui Li,Xin Huang,Jingwen Wang,Chenxiang Tang,Cheng Luo
The emergence of antibiotic resistance represents a significant and growing threat to global public health. The development of novel and antibiotic-free antibacterial strategies is therefore highly importance. In this context, chemodynamic therapy (CDT), which is based on Fenton or Fenton-like chemistry, is a promising strategy. CDT utilizes Fe 2+ to convert H 2 O 2 into highly reactive hydroxyl radicals (•OH), which can oxidize biomolecules to achieve antibacterial effects. The antibacterial efficacy of CDT is contingent upon both the catalyst and substrate. We developed a straightforward, convenient and economical approach to fabricate Fe-caffeic acid metal–polyphenol networks (Fe-CA MPNs) by mixing CA and Fe 3+ . The Fe-CA MPNs are acid-sensitive and self-enhanced CDT agents with remarkable antibacterial efficacy against both Staphylococcus aureus ( S. aureus ) and methicillin-resistant S. aureus (MRSA). Antibacterial efficacy was evaluated via a variety of methods, including the zone of inhibition, spread plate, turbidimetric, and live/dead bacterial staining tests. Specifically, the inhibition rates of Fe-CA MPNs for S. aureus and MRSA were 96.33 ± 0.33 % and 96.33 ± 0.15 %, respectively. CaO 2 @Fe-CA nanocomposites with H 2 O 2 self-supply properties were synthesized by depositing Fe-CA MPNs on the surface of CaO 2 nanoparticles which function as a sustained-release source of H 2 O 2 . The antibacterial effect of the CaO 2 @Fe-CA nanocomposites was comparable to that of Fe-CA MPNs combined with H 2 O 2 . Both Fe-CA MPNs and CaO 2 @Fe-CA possess favorable in vitro biosafety profiles. This work will facilitate the development of innovative antibiotic-free CDT antibacterial strategies based on •OH.
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MOLECULES
·
2024
·Vol. 29
·期 10
·2349
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IF 4.2
Ziwei Deng,Wei Liu,Junyuan Zhang,Shuli Bai,Changyu Liu,Mengchen Zhang,Chao Peng,Xiaolong Xu,Jianbo Jia
A Fe-Co dual-metal co-doped N containing the carbon composite (FeCo-HNC) was prepared by adjusting the ratio of iron to cobalt as well as the pyrolysis temperature with the assistance of functionalized silica template. Fe1Co-HNC, which was formed with 1D carbon nanotubes and 2D carbon nanosheets including a rich mesoporous structure, exhibited outstanding oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalytic activities. The ORR half-wave potential is 0.86 V (vs. reversible hydrogen electrode, RHE), and the OER overpotential is 0.76 V at 10 mA cm−2with the Fe1Co-HNC catalyst. It also displayed superior performance in zinc–air batteries. This method provides a promising strategy for the fabrication of efficient transition metal-based carbon catalysts.
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Sustainable Materials and Technologies
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2024
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IF 8.6
Jin Qi,Tong Zhang,Ran Zhang,Jinrong Liu,Mingrui Zong,Qingmei Zhang,Yilin Ping,Yajuan Gong,Binbin Zhang,Xiaoming Liu,Jiadi Li,Xiuping Wu,Bing Li
Bacterial infections pose a serious worldwide public health concern and play an important role in slowing or dramatically delaying wound healing. However, traditional antibiotics are faced with obstacles such as bacterial resistance and unsatisfactory biocompatibility, which has impeded further clinical translation. In recent years, antimicrobial nanomaterials have emerged as viable alternatives for combating bacterial infections, and carbon dots (CDs) have received particularly widespread attention due to their superior characteristics. In this work, a simple and eco-friendly one-step hydrothermal method was employed using the natural herbal medicine Eucommia ulmoides as a biomass carbon source to synthesize an Fe-doped CDs nanozyme (Fe-CDs) with good peroxidase-like (POD-like) activity, high biocompatibility, and strong antimicrobial activity for safe and effective antimicrobial therapy and the promotion of wound healing. L929 cells co-cultured with Fe-CDs did not show significant cytotoxicity and favored cell proliferation at appropriate concentrations. In addition, Fe-CDs catalyzed the decomposition of low-concentration H 2 O 2 to ·OH, leading to enhanced antimicrobial activity. Both in vitro and in vivo experiments demonstrated that Fe-CDs exhibit potent antibacterial properties, the ability to promote cell migration and angiogenesis, and significant potential for promoting the healing of infected wounds. In summary, a green and safe antimicrobial nanozyme based on a biomass herbal medicine was developed in this work, offering promising insight into the development of novel antimicrobial materials and tissue regeneration engineering.
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Journal of Energy Storage
·
2025
·
IF 9.8
Xiaoyan Zhou,Liqin Li,Huanxiu Zou,Huichuan Tang,Aojie Li,Enxiang Liang,Hong Yin,Liang Chen,Zhaohui Hou,Wei Wang
Transition metal sulfides have shown promise for high lithium storage capacities, but their conductivity and volume effects have limited their potential as anodes for lithium-ion batteries (LIBs). This study focused on structural design and developed Fe-doped Ni 3 S 2 nanocrystals embedded in porous carbon composites with a unique root-whisker-like structure. The porous and root-whisker morphology accelerated ion diffusion rates and reduced charge-transfer resistance, improving electrochemical reaction kinetics. The material exhibits a high capacitance-controlled capacity contribution of up to 90.19 %. Additionally, Distribution of Relaxation Times analysis confirms a faster electrochemical response. The strategy proposed in this work provides valuable guidance for designing carbon-based composite anodes for LIBs.
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CHEMICAL ENGINEERING SCIENCE
·
2025
·
IF 4.3
Usman Farooq,Xudong Hu,Jingyi Shang,Shuang Li,Jun Long,Lin Wang,Xinhai Wang
The increasing presence of pharmaceutical contaminants, such as dipyrone (DIP), in water systems highlights the urgent need for innovative and sustainable remediation technologies. This study examined the degradation of DIP using a chalcopyrite (CP)-activated peracetic acid (PAA) system, highlighting its potential for the removal of pharmaceutical pollutants. Experimental and statistical parameter optimization suggested that approximately 85.5 % of DIP degradation and 60 % of mineralization were achieved with CP (4 g/L) and PAA (10 mM) at neutral pH. Scavenger and probe experiments confirmed the presence of hydroxyl radicals ( • OH) and alkyl radical species in the CP/PAA system, but •OH was the primary contributor to DIP degradation. The surface-active sites confirmed that heterogeneous Cu(I) exerted more significant influence than Fe (II) of CP, producing 4.21 and 2.35 mg/L, respectively. The presence of reductive sulfur species in the CP allowed the capture of additional protons, creating sulfur vacancies and further strengthening the cycling of Cu and Fe species. DFT analysis confirmed that the FeCuS 2 -Fe adsorption energy (−3.71 eV) and the HOMO-LUMO gap of FeCuS 2 -Fe (0.03 eV) were critical to produce radicals. The CP/PAA system is suitable for DIP degradation and contributes significantly to the degradation of other environmental pollutants. It retained its capacity to degrade above 65 % for up to five consecutive cycles, offering a new and innovative method for water treatment.
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JOURNAL OF COLLOID AND INTERFACE SCIENCE
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2024
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IF 9.4
Bing Hou,Xinyu Yang,Ling Wang,Tao Shi,Muhammad Akram,Lei Wang,Jun Wan,Baoyu Gao,Jingwen Pan
Cerium-based adsorbents possessed unique advantages of valence variability and abundant oxygen vacancies in hexavalent chromium (Cr(VI)) adsorption, but high cost and unstable properties restricted their application in Cr(VI) contained wastewater treatment. Herein, a series of bimetallic adsorbents with different cerium/iron ratios (CeFe@C) were prepared by adding inexpensive Fe into Ce-based adsorbents (Ce@C), and the effect of Fe doping on adsorption properties of Ce@C for Cr(VI) was investigated thoroughly. Compared with pristine Ce@C, CeFe@C exhibited excellent removal performance for Cr(VI), and the improved maximum adsorption capacity reached 75.11 mg/g at 25℃. Benefiting from Fe doping, CeFe@C had good regeneration property, with only 25 % decrease after five adsorption–desorption cycles. Contents of trivalent cerium (Ce(III)) and oxygen vacancies (O v ) in bimetallic adsorbents were positively correlated with divalent iron (Fe(II)) doping, indicating that the formation of Ce(III) and surface defects on Ce@C could be effectively regulated by Fe doping. Density functional theory (DFT) calculation results further proved that the doped Fe enhanced the electron transfer effectively and lowered the energy barriers of Cr(VI) adsorption onto Ce@C surface, strengthening the reduction and complexation to Cr(VI). This study provides new insights for improving the Cr(VI) removal performance by modified Ce-based adsorbents, and further promotes the utilization potentiality of low-cost and low-toxicity Ce-based adsorbents in Cr(VI)-containing wastewater treatment.
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ACS Applied Nano Materials
·
2024
·
IF 5.3
Tenglong Jin,Wenmiao Chen,Hongyan Zhuo,Wenjuan Li,Zhen Fu,Linlin Feng,Yanli Chen
The development of efficient and facile nonprecious metal catalysts for the oxygen reduction reaction (ORR) holds great significance. Among these, the single-atomic metal–nitrogen–carbon (M–N–C) catalysts are emerging candidates due to their high activity and prolonged lifespan. However, traditional preparation of M–N–C catalysts suffers from thermal aggregation and low space–time yield, limiting their application in industry. Inspired by the “chainmail protection” in carbonaceous materials, here we propose an “armor protection” strategy for the large-scale synthesis of a highly active Fe single-atom ORR catalyst (Fe-8/8-CN) by pyrolyzing a well-designed precursor Fe-ZIF-8/ZIF-8. In this precursor, the 2-methylimidazole zinc MOF (ZIF-8) loaded with iron (Fe-ZIF-8) is encased in an additional ZIF-8 armor layer (Fe-ZIF-8/ZIF-8) that effectively shields the aggregation of Fe species within the inner ZIF-8 during the pyrolysis process, ultimately yielding the Fe single-atom ORR catalyst (Fe-8/8-CN). Furthermore, the facile approaches for the construction of Fe-ZIF-8/ZIF-8 make it efficiently scale up with a high space–time yield of 18.7 kg m–3 day–1. In particular, the armor protection strategy for preparing the Fe single-atom catalyst is universally applicable to leaf-shaped ZIF-L and other ZIFs with diverse morphologies. Thanks to the presence of the outer ZIF-8 layer and the inner ZIF-8 core to dispersing Fe single-atom catalytic sites with the porous and defect-rich characteristics from the volatilization of Zn in ZIF-8, the resulting Fe-8/8-CN demonstrates superior ORR performance in alkaline electrolyte (E1/2 = 0.93 V, JL = −5.89 mA cm–2). Finally, Fe-8/8-CN, as the cathode material for flexible zinc–air batteries, exhibits a high peak power density (97 mW cm–2) and excellent durability superior to Pt/C.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Hongping Li,Tianxiao Zhu,Yuan Zhang,Jie Yin,Jinrui Zhang,Linhua Zhu,Hua Wei,Huaming Li
Adsorbents with high adsorption capacity and selectivity have long been the pursuit of researchers in the field of adsorptive desulfurization. In this study, a novel single-atom adsorbent comprised of iron (Fe) integrated into C, O co-doped hexagonal boron nitride (Fe-BNCO) has been successfully synthesized. This unique material demonstrates outstanding adsorption capabilities, boasting an adsorption capacity of 49.7 mg S/g and excellent selectivity for adsorptive desulfurization. Notably, this adsorption capacity is 48.6 % higher than that of pure BNCO. The incorporation of the Fe element into boron nitride materials induces a reduction in crystallinity and an increase in specific surface area, resulting in a higher number of available adsorption sites. Combining experimental analysis with theoretical calculations, we propose that the exceptional adsorption performance of Fe-BNCO can be attributed to the formation of S-Fe coordination interaction, while maintaining the existing π-π interactions. This study advances our understanding of adsorbents with high adsorption capacity and selectivity, providing valuable insights for the field of adsorptive desulfurization.
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JOURNAL OF ALLOYS AND COMPOUNDS
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2024
·
IF 5.8
Lufang He,Zhuo Liu,Yuchi Zhang,Le Han,Yan Xu
Nitrite is commonly found in the natural environment and in everyday human activities. However, excessive nitrite consumption can potentially harm human health. Consequently, it is crucial to develop a reliable and sensitive method for nitrite detection. In this work, trichloroacetic acid functionalized Cl-Fe-MIL-88B metal-organic framework is obtained through nucleophilic reaction between animated Fe-MIL-88B and trichloroacetic acid, which is then annealed with melamine in an N 2 atmosphere to produce the Fe/Cl/N triply-doped bamboo-like carbon nanotubes (CNTs) wrapped with Fe 3 C nanoparticles. Owing to the effective doping of Fe/Cl/N elements, the charge distribution and chemical activity of the bamboo-like structure are tailored, greatly improving the conductivity and facilitating electron transfer of the composite for potential electrocatalytic reaction. The Fe 3 C nanoparticles wrapped inside the CNTs contribute to expose more active sites and provide effective surface area. Accordingly, the Fe/Cl/N doped bamboo-like structure modified glassy carbon electrode shows excellent electrochemical nitrite sensing properties with a high sensitivity of 1060 µA cm −2 mM −1 , a low detection limit of 0.61 µM in a wide linear concentration range of 5–5000 μM, as well as good anti-interference and long-term stability. Also, the electrochemical sensor has a satisfactory recovery rate for detecting nitrite ions in spiked milk samples. This work proposes a simple precursor chlorination and pyrolysis strategy to obtain metal-filled bamboo-like structure with high electrical conductivity and electrocatalytic properties, endowing great potential in food safety and environment monitoring.
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Agronomy-Basel
·
2024
·Vol. 14
·期 3
·461
·
IF 3.3
Zhanpeng Liu,Junjian Lin,Zhimin Xu,Fangfang Li,Siyao Wang,Peng Gao,Guomei Xiong,Hongbo Peng
Pesticides are widely detected in large quantities in the environment, posing an ecological threat to the human body and ecology. Semiconductor nanomaterials such as nano-titania (nTiO2) have strong photocatalytic degradation efficiency for pollutants. However, the wide bandgap and limited light absorption range inhibit nano-titania’s practical application. Therefore, nTiO2was modified by Fe3+doping using the microwave hydrothermal method to improve its photocatalytic performance in this study. Fe-nTiO2doped with a 1.0% mass ratio was used due to its high photocatalytic performance. Its maximum degradation efficiencies for ACE and ATZ under a 20 W xenon lamp were 88% and 88.5%, respectively. It was found that Fe3+doping modification distorted the spatial morphology of nTiO2and shortened the bandgap to facilitate the photocatalytic reaction. The electron paramagnetic resonance results showed that the reactive radicals (1O2, ·OH) produced by photogenerated electrons (e−) and holes (h+) of Fe-nTiO2were the main active species in the degradation of ACE and ATZ. Additionally, the application of Fe-nTiO2significantly enhanced the growth of lettuce under sunlight; the degradation efficiencies of ACE and ATZ in lettuce were 98.5% and 100%, respectively. This work provides new insights into the removal of organic contaminants by photocatalysts under sunlight in agriculture.
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危险品化学品经营许可证（带存储）