JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
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2024
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IF 4.1
Shan Huang,Mengmeng Wang,Jiajia Liu,Xinqi Liu,Min Xue,Yi Fang,Qi Xiao
Black phosphorus (BP) is highly regarded in photocatalysis for its bandgap thickness dependency, high hole mobility, and broad visible light absorption. This study introduces a simple hydrothermal method to construct a BP QDs/BiVO 4 direct Z-scheme heterojunction. The composite’s crystal structure, morphology, and photochemical properties were comprehensively characterized. The photocatalytic activity was evaluated using Rhodamine B (RhB) degradation under visible light. Notably, BP QDs 0.12% /BiVO 4 exhibited exceptional performance, achieving a 95.4 % RhB degradation after 100 min, three times higher than BiVO 4 alone. The direct Z-scheme heterojunction played a pivotal role in facilitating O 2 − and h + involvement in the degradation process. The interfacial interaction between BP QDs and BiVO 4 significantly enhanced BiVO 4 ′s visible light absorption, preserving its strong oxidation–reduction capacity. This enhancement was further corroborated by DFT simulation calculations. Overall, this study presents a novel approach for constructing efficient Z-scheme photocatalysts based on BP QDs, laying a solid foundation for their application in the field of photocatalytic degradation.
研究领域:
材料科学
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环境科学
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计算化学
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DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2025
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IF 4.7
Yu Zhu,Ying Wang,Huimin Zhao,Jinli Wei,Haoyuan Chen,Maroosha Javed,Linghua Zhuang,Guowei Wang
In this study, Schiff base derivatives 5a-5f containing 2-(2-hydrazinyl) thiazole moiety were synthesized and confirmed with spectral analysis ( 1 H NMR, 13 C NMR, IR, MS). The antioxidant activity was evaluated using DPPH free radical scavenging assay. Compound 5c (IC 50 = 21.71 ± 2.64), 5d (IC 50 = 22.59 ± 4.26) demonstrated good antioxidant activity. Density functional theory (DFT) calculations were performed to analyze the optimized geometric structures, including natural bond orbital (NBO) analysis, frontier molecular orbital (FMO) analysis, and molecular electrostatic potential (MEP) analysis. The most credible transition observed in compound 5a was π (C21-C22) → π*(C23-C24), with highest stabilization energy of 22.67 kcal/mol. Compounds 5a-5f exhibited strong interactions and favorable binding energies. The binding affinity of Compounds 5a-5f ranged from -5.42 to -6.37 kcal/mol. The binding affinity of compound 5a was -6.31 kcal/mol. Molecular docking studies elucidated that compounds 5a-5f showed a certain binding ability to human antioxidant enzyme receptor 3MNG, supporting the experimental antioxidant activity results. Compound 5a demonstrated the most active antioxidant property. Two hydrogen bonds were found, as N13-H14…GLU27:O (GLU27, 2.15 Å), ASN24:H…S18 (ASN24, 2.33 Å). Compounds 5a-5f adhered to Lipinski's Rule of Five. Compounds 5a, 5b , and 5d demonstrated relative higher Drug-Likeness values. These results will shed light on design, preparation of new Schiff base antioxidants and provide important information for optimizing the chemical structures of antioxidants with higher anti-oxidative properties.
研究领域:
有机化学
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药物化学
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计算化学
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DOI
高影响因子
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
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2024
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IF 5.9
Numan Ahmed,Haq Nawaz Bhatti,Danish Mahmood Baitab,Hassan Iftikhar,Ali Raza Ayub,Khalil ur Rehman,Rashid Farooq,Hong Fan
A novel, eco-friendly nanohybrid solid lubricant additive was synthesized using oleic acid, a readily available green material. By esterifying the 18-carbon chain of ethyl oleate (EO) and subjecting it to hydrosilylation with triethoxysilane (TES), the ethyl 9-(triethoxysilyl)octadecanoate (S2EO) was created. Nanosized Polymethyl silsesquioxanes (PMSQ) particles (P-NPs) were then modified with S2EO to produce the lubricant additive P-NPs-S2EO for enhancing silicone oil’s tribological performance. The synthesis processes were verified by FTIR, H-NMR, SEM, and EDS, while TGA demonstrated the nanohybrid’s superior thermal stability, showing only 1.8% weight loss at 200 °C. Tribological tests using a pin-on-disk tribometer with P-NPs and P-NPs-S2EO in silicone oil revealed a friction reduction of up to 93%, outperforming traditionally used borax and other silicone-based lubricants. The sustainable synthesis of P-NPs-S2EO, confirmed by Density Function Theory (DFT) calculations, underscores its thermal stability and efficiency as a lubricant additive.
研究领域:
材料科学
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化学工程
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机械工程
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DOI
高影响因子
FUEL
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2025
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IF 7.5
Tingting Zhang,Zijian Ma,Xingguo Wei,Lingrui Cui,Jun Xu,Fahai Cao
The elevated concentrations of metals, such as Fe, Ni, and V, in heavy crude oil pose considerable challenges to refining processes and the quality of the resulting products. Negatively charged spherical polyelectrolyte brushes have demonstrated exceptional efficacy as agents for metal removal. However, the metal removal efficiency of polyelectrolyte brushes is constrained by their particle size. In this study, we synthesized a novel amphiphilic spherical polyelectrolyte brush (PAA@PMMA) characterized by narrow particle size distributions, exceptional dispersion stability, and a high carboxylic acid content through emulsifier-free emulsion polymerization, employing it for the demetallization of crude oil. Utilizing the conductivity titration method, we assessed the carboxylic acid distributions within the spherical polyelectrolyte brush emulsions. The results revealed that the synthesized polyelectrolyte brushes exhibited a smaller particle size (289.7 nm) and a higher grafting rate (28.33 %) compared to traditional polyelectrolyte brushes. Furthermore, we investigated the effects of carboxylic acid distributions on metal removal efficiency. The removal rates increased with the initiator content, ligand dosage, and polymerization temperature, achieving maximum removal rates of 83.5 % for Fe, 50.3 % for Ni, and 80.6 % for V, respectively. Finally, the demetallization mechanism of the novel spherical polyelectrolyte brushes was elucidated with the assistance of density functional theory (DFT) calculations. As the polymer chains approach the core, the Donnan effect of the novel brushes is enhanced, significantly boosting the electrostatic attraction and complexation between ligand molecules and metal ions, thereby resulting in a substantial improvement in metal removal efficiency.
研究领域:
化学工程
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材料科学
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DOI
高影响因子
ENVIRONMENTAL RESEARCH
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2024
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IF 7.7
Zhen Zeng,Qisheng Huang,Qian Li,Jia Yan,Xiaoyu Zhao,Lei Huang,Sijie Zhao,Hongguo Zhang
Fluoride pollution and water scarcity are urgent issues. Reducing fluoride concentration in water is crucial. Kaolinite has been used to study adsorption and fluoride removal in water and to characterize material properties. The experimental results showed that the adsorption capacity of kaolinite decreased with increasing pH. The highest adsorption of fluoride occurred at pH 2, with a capacity of 11.1 mg/g. The fluoride removal efficiency remained high after four regeneration cycles. The fitting results with the Freundlich isotherm model and the external diffusion model showed that the non-homogeneous adsorption of kaolinite fit the adsorption behavior better. Finally, the adsorption mechanism was analyzed by FT-IR and XPS. The binding energies of various adsorption sites and the chemical adsorption properties of atomic states were discussed in relation to DFT calculations. The results showed that Al and H sites were the main binding sites, and the bonding stability for different forms of fluoride varies, with the size of Al–F (−7.498 eV) > H–F (−6.04 eV) > H–HF (−3.439 eV) > Al–HF (−3.283 eV). Furthermore, the density of states and Mulliken charge distribution revealed that the 2p orbital of F was found to be active in the adsorption process and was the main orbital for charge transfer.
研究领域:
环境科学
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材料科学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
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2022
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IF 6.76
Tao Shao,Dehong Bai,Mingzhu Qiu,Yu Li,Qiankun Zhang,Ziyu Xue,Shijie He,Dongxia Zhang,Xibin Zhou
Facile synthesis of more dendritic and uniform Pt-based nanostructures with carbon materials could greatly reduce cost and increase Pt utilization for methanol oxidation reaction (MOR) in direct methanol fuel cell (DMFC). This study reports a novel one-pot method to fabricate AgPt nano-pompons (AgPt NPs) with the guidance of N-GQDs through AA reduce the precursor of Ag and Pt. Morphology characterization describes N-GQDs as morphology guiding and dispersing agents to regulate the dendrite formation of nano-pompons. Under the optimized conditions, the AgPt NPs (Ag 1 Pt 2 ) display above 11 times improvement in electrocatalytic activity and higher stability for the MOR compared with Pt/C catalysts. Density function theory (DFT) studies prove that the introduction of Ag can greatly enhance the adsorption of CO on Pt and promote the transformation of CO to COOH. The facile synthetic method and excellent MOR performance endow AgPt NPs with great application prospect in DMFCs as an anode catalyst.
研究领域:
材料科学
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电化学
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理论计算
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DOI
高影响因子
MINERALS ENGINEERING
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2025
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IF 5
Kunzhong He,Dongming Zhang,Menglai Wang,Runzhe Liu
A self–made cyclic modified fatty acid soaps (CMFAS) was used as a collector for the reverse flotation of phosphate rock for the first time. Pure mineral tests indicate that at a CMFAS dosage of 800 g/t, the phosphorus concentrate achieved a P 2 O 5 grade of 25.43 %, a recovery of 90.83 %, an MgO grade of 0.42 %, and a recovery of 13.52 %, demonstrating relatively good performance. When 1200 g/t NaOL was used, the phosphorus concentrate had a P 2 O 5 grade of 25.18 %, a recovery of 52.07 %, an MgO grade of 1.68 %, and a recovery of 30.56 %. Fourier transform infrared spectroscopy (FT–IR) analysis revealed the formation of a new complex when dolomite reacted with CMFAS, accompanied by a new absorption peak in the infrared spectrum. Conversely, no new absorption peaks were observed for CMFAS and apatite. Zeta potential test results showed that the collector addition shifted the isoelectric points of both dolomite and apatite in a negative direction, with the most pronounced shift observed in the dolomite–CMFAS system at 53.88 mV. Density functional theory (DFT) calculations showed that the sulfonic acid group of CMFAS preferentially adsorbs onto dolomite, with an adsorption energy of 85.37 kJ·mol −1 , significantly higher than the 31.32 kJ·mol −1 observed for apatite. Although NaOL also reacts with dolomite, its interaction with apatite is more pronounced. The adsorption energy between NaOL and dolomite (73.91 kJ·mol −1 ) exceeds that of apatite (35.67 kJ·mol −1 ). Therefore, CMFAS is a promising reverse flotation collector for apatite, ensuring phosphate recovery while effectively removing magnesium minerals.
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DOI
高影响因子
Catalysis Science & Technology
·
2025
·
IF 4.2
Ning Fu,Zhao Liu,Xiangyu Li,Fan Zhu,Jie He,Guixiang Teng,Xingang Li,Chun Zhang
To address the challenge of antibiotic-contaminated water remediation, we designed a defect-engineered CoSe2@MoS2 photocatalyst by integrating selenium-deficient CoSe2 dodecahedra (derived from ZIF-67) with vertically aligned MoS2 nanosheets. The catalyst achieved 90.4% visible-light-driven tetracycline (TC) degradation within 60 minutes, demonstrating a 3.1-fold performance enhancement over pristine MoS2 due to the synergistic effects of atomic-scale defect engineering and heterostructure design. Density functional theory (DFT) calculations revealed a dual enhancement mechanism: selenium vacancies introduced localized mid-gap states, increasing the photogenerated electron density by 2.8-fold, while the CoSe2/MoS2 heterojunction formed a type II band alignment, facilitating interfacial electron transfer via a built-in electric field. In situ spectroscopic analysis confirmed the vacancy-mediated enhancement of reactive oxygen species (·OH/·O2−) generation, showing a 2.8-fold increase in yield. DFT-guided quantitative analysis further demonstrated that the improved activity resulted from the synergistic interaction between heterojunction formation and vacancy modulation. The catalyst exhibited excellent environmental stability, maintaining >88% efficiency over 10 cycles with minimal metal leaching (<0.2 ppm). These findings advance the development of photocatalysts for visible-light-driven wastewater treatment, addressing the critical trade-offs between catalytic efficiency, operational stability, and ecological compatibility.
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DOI
高影响因子
LANGMUIR
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2022
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IF 4.331
Shuai Wang,Rui Zhao,Tian Zheng,Zheng Lu,Yuan Fang,Haijiao Xie,Wenjian Wang,Weidong Xue
A nitrogen-doped fullerene dimer is synthesized and compounded with multi-walled carbon nanotubes (MWCNTs) to construct a low-dimensional and metal-free 0D–1D heterostructure for electrocatalytic water oxidation. The (C59N)2/MWCNTs heterostructure exhibits a highly efficient performance, as verified by both first-principles density functional theory and experimental studies. The *O → *OOH process is confirmed as the rate-determining step of water oxidation. The negatively charged N-doping leads to electronic redistribution and intermolecular charge transfer and thus reduces the uphill free energies of intermediates on the (C59N)2/MWCNTs interface. Therefore, the (C59N)2/MWCNTs heterostructure has great potential to emit light and heat in metal-free-based electrocatalytic water oxidation.
研究领域:
材料科学
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电化学
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理论计算
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DOI
PubMed
高影响因子
Journal of Water Process Engineering
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2025
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IF 6.7
Yunfeng Tan,Jiangzhou Qin,Shengquan Chang,Shengqiang Ma,Linan Su,Nengsheng Liu,Quanlin Zhao,Xintao Wang,Chenxi Li,Jinmao Ma,Kun Wu,Zhengfang Ye
The treatment of wastewater containing sodium azide (NaN 3 ) poses a major challenge to environmental protection and public safety. In this study, a multi-scale analysis method integrating experimental optimization, machine learning modeling and theoretical calculation was proposed. The mechanism and optimal conditions of NaN 3 removal by sodium hypochlorite (NaClO) oxidation were systematically studied. Through the combination of single factor experiment design and response surface method (RSM), the optimum treatment conditions were determined as follows: dilution factor was 300, NaClO dosage was 3.5 mL, and pH value was 6.0. Under these conditions, the removal rate of NaN 3 reached 96.53 %. In addition, the developed BP-GA hybrid neural network model showed excellent prediction performance (R 2 = 0.98805). After further optimization of process parameters, the removal rate of NaN 3 increased to 98.2 %. Density functional theory (DFT) calculations revealed the significant effects of pH value and intermediate HOCl on the reaction efficiency, and clarified the microscopic mechanism of the reaction. This study optimizes the treatment process of wastewater containing NaN 3 , which provides a theoretical basis for the design of a new efficient oxidation system and is of great significance for promoting sustainable wastewater treatment.
研究领域:
环境科学
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化学工程
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计算化学
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产品关联
DOI
高影响因子
Minerals
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2024
·Vol. 14
·期 9
·870
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IF 2.2
Jieliang Wang,Wenda Lu,Zhao Cao,Xu Wu,Peng Wang,Xiaoping Wang,Wenli Liu
The surface properties of bastnaesite and parisite are similar to their associated gangue mineral, fluorite, which makes the flotation separation of these two rare earth minerals from fluorite one of the industry’s most significant challenges. This study systematically investigates the inhibitory effects and mechanisms of sodium silicate (SS) on bastnaesite, parisite, and fluorite in an octyl hydroxamic acid (OHA) collector system through flotation experiments, various modern analytical methods, and DFT simulations. The flotation test results indicate that the inhibition effects of SS on the three minerals are in the order: fluorite > parisite > bastnaesite. Detection and analysis results indicate that SS forms hydrophilic complexes with Ca atoms on the surfaces of fluorite and parisite, enhancing surface hydrophilicity and inhibiting OHA adsorption, but its impact on bastnaesite is relatively minor. DFT simulation results show that OHA forms covalent bonds with metal ions on mineral surfaces, favoring five-membered hydroxamic-(O-O)-Ce/Ca complexes, and reacts more strongly with Ce atoms than Ca atoms. SS primarily forms covalent bonds with metal atoms on mineral surfaces via the SiO(OH)3−component, and OHA and SS compete for adsorption on the mineral surfaces. OHA has a stronger affinity for bastnaesite, whereas SS shows the highest affinity for fluorite, followed by parisite, and the weakest affinity for bastnaesite.
研究领域:
矿物加工工程
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计算化学
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产品关联
DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
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2024
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IF 13.3
Yihan Li,Lin Zhao,Daying Chen,Tapas Sen,Guining Lu,Jiashu Liu,Xiaodong Du,Peizhe Sun,Yongkui Yang
As emerging contaminants, antiviral drugs (ATVs) in water pose an increasing threat to human health and the ecosystem. Using specific and selective adsorption methods to remove ATVs remains challenging due to their trace concentration in real matrices. In this study, pyridine ionic liquid ([BPy][Sal])-modified metal–organic framework (MOF), a type of novel material, was synthesized as [BPy][Sal]@MOF to adsorb ATVs with different molecular structures, i.e., Arbidol (Arb) and Favipiravir (Fav). Arb adsorption followed the pseudo-second-order model, indicating that chemisorption is the dominant process. The Langmuir isothermal model showed that the maximum adsorption capacities toward Arb and Fav were 506.9 and 35.3 mg g −1 , respectively, suggesting specific adsorption of Arb on [BPy][Sal]@MOF. Density functional theory (DFT) was used to investigate the specific adsorption mechanism. The molecular electrostatic potential and the intermolecular weak interaction analysis using the DFT method illustrated that the amino hydrogens in MOF could form hydrogen bonds (N H O) with the hydroxyl oxygens in Arb. Simultaneously, the indole ring in Arb could cause π–π interaction with the pyridine ring in [BPy][Sal] part from [BPy][Sal]@MOF. In contrast, the adsorption of Fav only involved π–π interaction between the benzene rings in Fav and the MOF part from [BPy][Sal]@MOF. The adsorption energy and energy gap calculation results verified that the adsorption strength of Arb was higher than that of Fav, and the key role of [BPy][Sal] in [BPy][Sal]@MOF helped achieve specific adsorption was confirmed. [BPy][Sal]@MOF exhibited exceptional recyclability after five adsorption–desorption cycles in environmental waters, demonstrating its excellent adsorption performance in practical applications.
研究领域:
环境科学
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材料科学
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化学
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DOI
高影响因子
危险品化学品经营许可证（带存储）