PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
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2026
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IF 7.9
Nuradila Zahirah Mohd Azmi,Abdul Aziz Abdul Raman,Archina Buthiyappan
Transforming biomass waste into stable, safe, and economical adsorbents represents a critical pathway toward scalable and sustainable carbon capture. This study presents a synergistic magnesium oxide (MgO)-functionalised activated hydrocar derived from coconut shells, evaluated through an integrated experimental, economic and density functional theory (DFT) for enhance cyclic CO 2 capture. To identify the most effective MgO functionalised route, hydrothermal treatment (HT), wet impregnation (WI) and solid-state dispersion (SS) were evaluated. SS method with CO 2 uptake of 2.05 mmol/g, proved techno-economically superior, reducing capture costs by 20% through minimized processing steps and energy requirements. Optimisation identified 15 wt.% MgO loading as ideal balance between surface basicity and microporosity preservation. The composite exhibited a high specific surface area of 721.05 m 2 /g with the introduction of Mg-O-Mg functional groups at 579 cm -1 . The CO 2 adsorption capacity of MgO-functionalised activated hydrochar was optimised at 109 °C and 3.3 bar, with maximum capacity of 2.48 mmol/g, retaining 94% efficiency after 10 adsorption-desorption cycles shows exceptional stability, safer and long-term process operation. Additionally, molecular modelling was conducted to confirm the interaction and binding energy between the MgO and activated hydrochar with CO 2 . The study confirmed the improved performance of the MgO-functionalised activated hydrochar compared to non-functionalised, attributed to enhanced charge transfer with decrement in binding distance by 24%. This study validates MgO hydrochar is a promising material, waste derived adsorbent for enhances performance, cost, and process safety consideration for post- combustion carbon capture.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2026
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IF 5.4
Bangyi Zeng,Chen Cheng,Sayfidin Safarov,Alexander E. Burdonov,Nadezhda V. Vchislo,Fengping Xu,Wenfang Che,Xiaowen Yang,Jianping Peng,Hong Zhong,Xiangping Chen,Hongling Wang,Xin Ma,Jinpeng Ma,Zhiqiang Huang
The similar flotability of galena and sphalerite makes their selective separation challenging. In this study, metformin (MF) was used as a flotation collector for the separation of galena from sphalerite. Micro-flotation tests demonstrated that at pH 7 with 3.5 × 10 −4 mol/L MF, galena recovery reached 80.5%, while sphalerite recovery was only 9.5%. Contact angle, zeta potential, and Fourier transform infrared spectroscopy confirmed that MF selectively adsorbed onto galena and enhanced its surface hydrophobicity. X-ray photoelectron spectroscopy revealed that MF chemisorbed onto galena through Pb–N coordination bonds formed between its C N and –NH 2 groups and surface Pb sites. Density functional theory calculations further demonstrated that MF exhibited a much stronger adsorption affinity for galena (-161.17 kJ/mol) than for sphalerite (-67.05 kJ/mol). Molecular electrostatic potential analysis indicated that the electron-rich nitrogen atoms of the C N and –NH 2 groups serve as the active sites for Pb 2+ coordination. The use of MF as a flotation collector offers a promising approach for developing high-performance collectors for lead minerals. Download: Download high-res image (170KB) Download: Download full-size image Schematic diagram of flotation separation of galena and sphalerite
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Journal of Environmental Chemical Engineering
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2024
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IF 7.4
Hao Lin,Zhang Yan,Yucan Liu,Xiuping Sun,Bin Ji,Rui Mei,Tongshuai Liu,Zhonglu Gao,Xin Wang
s The detection rate and concentration of fluoroquinolone antibiotics in wastewater have experienced an upward trend in recent years, primarily attributed to their extensive utilization. The effects of fluorine substituents on the degradation of fluoroquinolone and the associated mechanism remain uncertain. This study aimed to assess the efficacy of freeze-activated periodate (Freezing/PI) in the degradation of three different fluoroquinolones with varying quantities of fluorine. Additionally, the study analyzed the underlying mechanism using density functional theory (DFT) calculations. The results showed that under the optimal experimental conditions (IO 4 - =0.05 mM, pH=3.0, freezing temperature=-25 ℃), the degradation rate of fluoroquinolone antibiotics reached 90.1% after 45 minutes of Freezing/PI process. Fluoroquinolone is primarily oxidized by non-free radical pathway, while co-existing substances such as HCO 3 - and humic acid inhibited the degradation of fluoroquinolone. The primary reaction pathway for the degradation of fluoroquinolone involves the cleavage and detachment of the piperazine ring. The reaction rates of the fluorine substituents at the C-7 and C-9 positions of lomefloxacin and flerofloxacin on the piperazine ring were found to be higher than that of ciprofloxacin. This can be attributed to the presence of synergistic electron conjugation. The objective of this experiment was to analyze additional influencing factors of the Freezing/PI process. The impact of the quantity of fluorine substituents on the reaction and the degradation of fluoroquinolone by free radical pathway were elucidated using DFT. This analysis offers insights into the potential application of the process in low-temperature environments and the management of fluorinated organic compounds.
研究领域:
环境科学
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化学
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CHEMICAL ENGINEERING SCIENCE
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2024
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IF 4.1
Haoliang Zhong,Ying Wu,Xu Li,Tongfei Shi
Recently, using well-known data to drive the chemical feature of catalysts for the specified reaction has emerged as a prevalent approach in catalysis science. Amines as essential compounds play crucial roles in living organisms, pharmaceutical, agricultural applications, and various chemical reactions. However, developing a systematic strategy for the screening of amine as an organic catalyst in ring-opening polymerization (ROP) remains a significant challenge. In predicting the catalytic performance of ROP reactions, the proton affinity (PA) of amines as a significant indicator, which reflects the basicity of the catalyst and the activity of the ROP reaction. Herein, we conducted a systematical analysis on a dataset of 259 unique amine compounds, involving the application of seven classical machine learning models and 23 molecular descriptors. The predictive model was constructed with molecular descriptors and DFT-calculated PA values. Among the regression results, the Support Vector Machine (SV) model exhibited the optimal performance, with R 2 , average mean absolute error (MAE) and root mean square error (RMSE) achieving 0.84, 8.38 kJ/mol and 13.77 kJ/mol, respectively. We further employed SHAP (SHapley Additive exPlanations) to evaluate feature significance and provide insights into screening amine catalysts for ROP reaction. The top 10 amines with high PA values are enumerated and discussed. This workflow of coupling machine learning and the DFT approach is an effective way for screening amine catalysts in ROP reaction.
研究领域:
化学
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材料科学
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SEPARATION AND PURIFICATION TECHNOLOGY
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2025
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IF 9
Linkai He,Xingqiang Wu,Yixin Pan,Faquan Wu
The mining of uranium ore and the disposal of nuclear power plant waste may lead to uranium contamination. Particularly in aquatic environments, uranium exhibits high solubility and mobility, thereby causing severe radioactive pollution to groundwater, soil, and ecosystems. Such contamination poses significant challenges for remediation efforts. In this study, we synthesized a composite material (Ni-TiN) composed of nano-titanium nitride (TiN) and zero-valent nickel using an in-situ reduction method, achieving efficient uranium adsorption and reduction. The experimental results demonstrated that under the conditions of 303 K and pH = 5, the maximum uranium adsorption capacity reached 418.97 mg/g, accompanied by a significant enhancement in the removal rate. The experimental data perfectly fit the pseudo-second-order kinetic model. Combined with density functional theory (DFT) calculations, this indicates that the removal process of U(VI) by the composite material involves a combination of chemical reduction and complexation, further elucidating its adsorption mechanism. In the presence of multiple ions, only a few ions significantly inhibited U(VI) removal. These findings suggest that Ni-TiN exhibits exceptional environmental adaptability and selective adsorption capacity, highlighting its significant potential in the field of environmental remediation.
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Catalysis Science & Technology
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2025
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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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APPLIED CATALYSIS B-ENVIRONMENTAL
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2023
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IF 22.1
Decun Luo,Ziyu Tang,Xiyang Yu,Tao Zhang,Chun-Ran Chang,Zhun Hu
The effect of ZrO 2 crystalline phases on Pd/ZrO 2 for catalytic combustion of toluene was investigated. It was found that Pd/t-ZrO 2 showed superior activity when the toluene concentration was lower than 2000 ppm, while Pd/m-ZrO 2 performed better with toluene concentration higher than 3000 ppm. Kinetic studies showed that the reaction order of toluene on Pd/t-ZrO 2 and Pd/m-ZrO 2 is 0 and 2, respectively. The catalytic activity was controlled by combined effect of PdO activity and quantity, which was correlated with the interaction between palladium and zirconia. The t-ZrO 2 increased PdO species activity, while m-ZrO 2 could enhance the amount of PdO. DFT results showed that the p-band center of the O of PdO on t-ZrO 2 was higher, suggesting that PdO was more active. In situ -DRIFTS revealed that the reaction pathway of catalytic oxidation of toluene on Pd/ZrO 2 was as follows: toluene was oxidized stepwise to benzyl alcohol, benzaldehyde, benzoic acid , CO 2 and H 2 O.
研究领域:
催化化学
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环境科学
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材料科学
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CHEMICAL ENGINEERING SCIENCE
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2025
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IF 4.3
Dongyang Liu,Yuen Bai,Dongdong Chen,Nan Zhang,Liang Zhao,Jinsen Gao,Chunming Xu
This study investigates the co-cracking of n-hexane and 1-hexene, utilizing 1-hexene as an olefinic initiator to improve light olefin yields. Experimental investigations, kinetic analyses, and density functional theory calculations (DFT) were used to systematically explore cracking performance, interactions, and mechanisms for co-feeding. Comparied with single feeding of n-hexane, leading to higher light olefin yields (increased from 35.77 wt% to 58.61 wt%) when the olefin content is 20 wt%. Kinetic analysis revealed a shift from protolytic to hydrogen transfer cracking pathway when 1-hexene content exceeded 13.6 wt%, with the maximum cracking rate (13.12 h −1 ) constant at 20 wt% olefin content. DFT calculations showed a lower energy barrier for hydrogen transfer cracking between n-hexane and 1-hexene, compared to n-hexane cracking alone. Therefore, a co-cracking mechanism was proposed, involving paraffin activation through carbocation intermediates generated by olefin, followed by β-cracking to generated light olefins and carbenium ion regeneration, establishing a framework for paraffin-olefin co-conversion.
研究领域:
催化化学
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石油炼制
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反应动力学
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理论化学
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材料化学
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2025
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IF 5.4
Zhenyan Lv,Yuan Ma,Ji Wang,Haowen Wu,Qian Zhao,Jianjun Chen,Zongwen Qiao,Jiying Men
Norfloxacin (NOR) is a widely utilized fluoroquinolone antibiotic, and its residues in food present a potential risk to human health. Consequently, the development of rapid, sensitive, and selective methods for NOR detection is of paramount importance. A surface molecularly imprinted electrochemical sensor based on chitosan/polypyrrole (CS/PPy) was constructed for sensitive and selective detection of NOR. Density functional theory (DFT) accelerated selection of rational functional monomers, as well as the ratio of template molecules to monomers. The results show surface molecularly imprinted polymer (CP-MIPs) have excellent adsorption selectivity for NOR with a maximum of 286 mg/g and high imprinting factor with 2.07. The sensor exhibits good linearity ranges (0.6 ~ 30 nmol L -1 ) with a limit of detection (LOD) of 0.17 nmol L -1 , shows good selectivity, repeatability and stability. A good recovery (97.8% ~ 102.0%) is demonstrated in the detection of water, milk, and pork by adding 5 nmol L -1 or 10 nmol L -1 NOR. It provides a simple and convenient strategy for the rapid detection of NOR residues in food.
研究领域:
分析化学
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食品安全
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药物残留检测
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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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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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高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2024
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IF 5.3
Jiajun Li,Shaoqi Kong,Guochao Yan,Xuanlai Chen
The serious hazards posed by inhalable coal dust to the safety, air purity, and health of coal miners can be effectively alleviated through the use of appropriate dust suppressants. The wetting enhancement capabilities of two dust suppressants, octylphenol polyoxyethylene ether (OP-10) and nonylphenol polyoxyethylene ether (NP-10), were examined in this study through experimental and simulation methods. Macroscopic experiments (surface tension, contact angle, coal dust settling time, and water retention) indicate that the shorter the alkyl chain attached to the benzene ring in the surfactant and the lower the surface tension, the more conducive it is to improving the fluidity and suspension stability of anthracite particles in the wetting solution and further improving the interfacial properties and wetting effect between coal dust and the liquid medium. Mesoscopic experiments (laser particle size, FTIR, XPS, UV–visible spectroscopy, BET, and SEM) showed that the relevant properties of APEO-modified coals were greatly changed, especially the anthracite modified with short-chain alkyl groups of OP-10, which exhibited a stronger aggregation effect on the coal dust particles and increased the pore structure and specific surface area of the coal dust. Additionally, the hydrophilic functional groups are augmented, leading to a notable enhancement in the adsorption capacity of OP-10 on the coal surface. Microscopic simulations (Density Functional Theory calculations, Molecular Dynamics simulations) reveal that APEO surfactants with longer alkyl side chains attached to benzene rings hinder the π-π interactions between the coal's aromatic ring structures and the benzene rings in the surfactants. The surface polarity of coal modified with OP-10 is significantly enhanced, resulting in a more pronounced improvement in wetting performance and an increased water retention capability. The study systematically explores surfactant microstructure effects on anthracite wetting, laying essential groundwork for advanced dust suppression system development.
研究领域:
环境科学
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材料科学
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计算化学
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