SEPARATION AND PURIFICATION TECHNOLOGY
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2026
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IF 9.1
Umer Hayat,Shafuq Abbas,Qingcai Yu,Yifan Chai,Defeng Kong,Xinyang Huang,Xing Chen
Nowadays, heavy metals are a major issue worldwide, polluting natural resources. In the given study, a novel approach was developed; commercial coconut shell activated carbon was modified with Fe 3 O 4 and thiourea (CH 4 N 2 S) to adsorb Cr(VI) and Ni(II) from industrial wastewater under photochemical reaction on a signal platform. The Cr(VI) reduction-adsorption rate was approximately 95% (2.91 mg/L), which was investigated under acidic conditions (pH = 2) with a 40 mg dose of adsorbent. The same phenomenon was observed for Ni(II) adsorption, approximately 91% (3.98 mg/L) at pH = 6 for 60 min, using the same adsorbent dose. The increased removal efficiency is attributed to the synergetic behavior of Fe₃O₄ and thiourea, where the Fe₃O₄ endorsed the reduction-adsorption of Cr(VI) while thiourea functional groups ( NH₂ and C S) endorsed the adsorption of Ni(II) with strong coordination of active sites along with surface complexation and electrostatic interactions. Analysis indicated the breakage of the activated carbon structure after the Cr(VI) adsorption. To get insights into the adsorption mechanism, Density Functional Theory calculations were performed to optimize structure, showing the stability of metal and surface complexes. FMO analysis demonstrates a reduction in the HOMO-LUMO energy gap from 2.95 eV (CSAC) to 0.17 eV (CSAC@Fe₃O₄@TU & metal), indicating increased surface reactivity and charge transfer. While NCI and RDG calculations further confirm the electrostatic attraction and bonding of Cr(VI) and Ni(II). This study presents a novel approach to conducting comparative studies under photochemical reactions. The CSAC@Fe 3 O 4 @Tu is a low-cost, green catalyst that was used for the remediation of environmental pollutants.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2024
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IF 4.9
Long Cheng,Kui Wang,Shanyong Wang,Hailong Lu,Chunmin Xu,Jun Ye
As the main by-product of chemical pulping, lignosulfonate is mostly burned directly as fuel with low added value. Therefore, the conversion of lignosulfonate into multifunctional porous carbon materials is necessary for green sustainable development and practical applications. In this work, the pore size of sodium lignosulfonate-based porous carbons (LBCs) was regulated by green activator HCOOK and mesoporous manufacturing agent SiO 2 for the first time. The formation of micropores is beneficial to the improvement of surface area and adsorption performance, while the development of mesopores accelerates the mass transfer rate, but its adsorption performance is lower than that of micropores. The developed pore structure, sufficient oxygen content and graphene structure of LBCs lead to high adsorption performance for norfloxacin (NOR), reaching 341.9 mg g −1 . Characterization and Density functional theory (DFT) results show that the sorption process includes pore filling, π-π stacking, hydrogen bond and electrostatic interaction. In addition, pore volume and surface diffusion model (PVSDM) confirm that surface diffusion dominates the adsorption process. The above results provide an important reference value for the preparation and application of high-performance lignin-based adsorbents.
研究领域:
环境科学
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材料科学
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化学工程
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2025
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IF 5.4
Jiaxin Wang,Yingjian Wu,Ying Liu,Jun Liu,Baozhong Zhu,Yunlan Sun
Dichloromethane (DCM), a widely used industrial solvent, represents a primary anthropogenic source of chlorine-containing volatile organic compounds (Cl-VOCs). The adsorption of DCM is usually impeded by the irregular pore structure of commercial activated carbon. To address this limitation, this study developed Fe 3+ modified zeolite-templated carbons (ZTC) for DCM removal at ambient temperature. Comprehensive characterization through BET, XRD, Raman, SEM, TG/DTG, XPS, and NH 3 -TPD confirmed the uniform distribution of Fe 3+ within the ZTC pore channels and revealed its significant impact on surface functional groups and acid sites. The optimized 3 % Fe@ZTC adsorbent demonstrated markedly enhanced performance, achieving a DCM adsorption capacity of 227.9 mg·g −1 at 25 °C. Furthermore, it exhibited excellent regenerability, maintaining 70.2 % of its initial capacity after three regeneration cycles at 500 °C. Density Functional Theory (DFT) calculations provided mechanistic insights, showing that Fe 3+ modification substantially increased the adsorption energy from 0.90 eV on raw ZTC to 3.56 eV on Fe@ZTC. This enhancement was attributed to uniform Fe 3+ doping, which created hard acid sites that strongly interacted with the hard base site (Cl) of DCM molecules, facilitating Fe-Cl bond formation and substantial charge transfer. This work presents a viable strategy for developing efficient adsorbents for DCM removal from industrial waste gases.
研究领域:
环境科学
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材料科学
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吸附技术
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计算化学
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空气污染控制
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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2025
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IF 2.9
Yulong Deng,Jiacheng Zheng,Wenting Chen,Xu Wang,Chengliao Deng,Xiaoming Cai,Jinming Cai,Honglin Tan
NH3 selective catalytic reduction (SCR) is a promising method for NOx removal, but its low-temperature effectiveness and narrow operating window limit industrial use. This study demonstrates, through DFT calculations and experimental validation, that Fe-doped CoMn2O4 (CoFe0.1Mn1.9O4) catalysts can effectively enhance catalytic activity. Through the in-depth study of NH3-SCR, it was found that the NH3 adsorption on the catalyst surface might be significantly enhanced by the doping of Fe (Eads = −1.29 eV → −1.42 eV), and it was also further demonstrated that the NH3 had a better adsorption energy on the surface of the CoFe0.1Mn1.9O4 catalyst through the electron difference density (EDD) and partial density of states (PDOS). In addition to this, the CoFe0.1Mn1.9O4 catalyst not only reduces the first step of the dehydrogenation reaction of NH3 (Eα = 0.86 eV → 0.83 eV), but also lowers the energy barrier of the NH3-SCR (Eα = 1.11 eV → 0.86 eV). All these calculations demonstrate that Fe doping has the potential to significantly enhance catalytic performance. CoMn2O4 and Fe-doped CoMn2O4 (CoFe0.02Mn1.98O4) catalysts were synthesized using sol–gel and impregnation techniques, respectively. Through characterization and performance testing, CoFe0.02Mn1.98O4 is found to exhibit a more efficient NOx conversion (87% at 250 °C), and its N2 selectivity is also slightly improved (64%), which matches with the calculation results. In this study, a method to improve the denitrification efficiency of CoMn2O4 spinel catalysts was proposed, which provides a new idea for the development of CoMn2O4 catalysts.
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PubMed
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ENERGY & FUELS
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2025
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IF 5.3
Xiu Chen,Ying Zhang,Haidong Li,Quan Shi,Suoqi Zhao,Linzhou Zhang
Vanadyl porphyrins, which have central metals in the form of cations, are liable to coordinate axially with basic ligands. In the presented paper, the interaction behaviors of vanadyl octaethylporphyrin (VOOEP) with different basic ligands, viz. amines and N-heterocycles (such as pyridine, morpholine, n-butylamine, triethylamine, diethylamine, azetidine, and pyrrolidine), have been studied in detail through ultraviolet–visible (UV–vis) spectroscopy, collision-induced dissociation (CID) combined with Orbitrap mass spectrometry (MS), and density functional theory (DFT). The axial coordination ability and binding preference of VOOEP and ligands, as well as the relative stability, binding energies, and absorption spectra of the VOOEP-ligand complexes, were fully characterized in this study. The complexes involved two types of binding forms: axial coordination bonding and hydrogen bonding. It was observed that the axial coordination between VOOEP and basic ligands resulted in a decrease in intensity and red-shift of the UV–vis Soret band compared to pure VOOEP. Moreover, the axial coordination is closely correlated to the basicity and steric hindrance of the ligands. The relative stability and binding energies of the complexes are positively related to the basicity of the ligands. Additionally, besides VOOEP-ligand complexes (1:1 adducts), VOOEP-VOOEP-ligand complexes (2:1 adducts) were also observed and studied. This work offers insights that may aid petrochemists in the separation, enrichment, or selective removal of vanadyl porphyrins from petroleum samples and the investigation of porphyrin-asphaltene association behavior.
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Chemical Engineering Journal Advances
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2025
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IF 7.1
Xiangwen Lv,Anruo Luo,Xiong Tong,Jianhua Chen,Sheng Jian
Copper and molybdenum, crucial strategic metals with frequent natural co-occurrence, require highly selective depressants for their flotation separation. However, diminishing ore quality and environmental constraints challenge traditional separation approaches. This study introduces novel 2-(carbamimidoylthio) acetic acid (CAA) as a green depressant for chalcopyrite in copper-molybdenum separation. Through integrated experimental analyses (microflotation, contact angle, FT-IR, TOF-SIMS, XPS) and DFT simulations, we reveal CAA's selective depression mechanism. Results demonstrate CAA significantly enhances chalcopyrite surface hydrophilicity through dual mechanisms: stable triple-bond chelate formation via electron donation from N/S atoms to Fe 3+ /Cu + ions, and hydrogen-bond induced water adsorption through acetic acid groups. Crucially, even with the use of a powerful collector, ethyxanthate, CAA maintains high molybdenite recovery (88.76 %) while effectively depressing chalcopyrite (29.12 %). The elucidated structure-function relationship of CAA's functional groups provides theoretical guidance for developing eco-friendly flotation reagents. This advancement addresses critical challenges in processing complex ores, offering environmental and economic benefits through reduced reagent consumption and improved resource utilization efficiency.
研究领域:
矿物加工工程
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理论与应用化学
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环境科学
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JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
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2025
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IF 6.2
Yingna Li,Muhammad Sajjad Ahmad,Pei Gao,Yu Zhang,Mingtao Yang,Xiaolan Zhao,Boxiong Shen
This study examined the catalytic pyrolysis of melon seed shell (MSS) using vanadium tungsten modified ZSM-5 (V/W-ZSM-5) through combined experimental and theoretical methods. Thermogravimetric analysis (TGA) with model-free kinetics revealed that the catalyst lowered the activation energy by about 10 % (184–194 kJ mol⁻¹) compared with non-catalytic pyrolysis. Thermodynamic assessment showed reduced entropy (ΔS) values for conversion fractions below 0.7, indicating a more ordered and energy-efficient pathway. Product distribution from Py-GC/MS confirmed enhanced selectivity, with levoglucosan and furfural yields increasing nearly 5-folds and 3-folds, respectively. Density functional theory (DFT) clarified the mechanistic pathways: levoglucosan formed primarily via glucose dehydration, while furfural production followed xylose ring-opening and nucleophilic conversion. Collectively, these findings demonstrate that V/W-ZSM-5 not only improves selectivity toward high-value products but also reduces both kinetic and thermodynamic barriers, highlighting its potential for sustainable biomass valorization.
研究领域:
能源化学
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生物质转化
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催化化学
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热分析
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计算化学
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可再生能源
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高影响因子
Food and Bioprocess Technology
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2026
·Vol. 19
·期 3
·152
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IF 5.6
Yang Lingfan,Liu Ruiqi,Shi Yingkun,Li Changhao,Wang Guangxian,Xie Haijiao,Luo Ruiming,Wang Songlei
Xanthine (XA) and hypoxanthine (HA) are key biochemical markers of meat freshness, yet rapid, wide-range, and enzyme-free quantification in complex meat matrices remains challenging. Here we report a density functional theory (DFT)-guided Cu–MoS 2 /g-C 3 N 4 heterostructure electrochemical sensor for broad-range non-enzymatic detection of XA and HA. The heterojunction prepared via a hydrothermal and ultrasonic strategy provides an efficient charge-transport pathway and enriched catalytic interfaces. DFT calculations reveal pronounced interfacial charge redistribution and strong adsorption of XA and HA on the Cu–MoS 2 /g-C 3 N 4 surface, with adsorption energies of − 0.98 eV for XA and − 2.16 eV for HA, explaining the boosted electrooxidation response. The sensor achieves low detection limits of 0.15 μM for XA and 0.28 μM for HA and wide linear ranges from 0.913 to 1643.5 μM and from 0.918 to 1653.1 μM, respectively, and enables simultaneous quantification from 0.5 to 400 μM with excellent linearity. Good stability, reproducibility, and anti-interference capability are obtained. In real meat samples, recoveries from 90.7% to 108.3% for XA and from 91.3% to 111.4% for HA agree well with high-performance liquid chromatography, supporting rapid meat freshness evaluation.
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ACS Catalysis
·
2016
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IF 9.307
Qiaofei Zhang,Xin-Ping Wu,Yakun Li,Ruijuan Chai,Guofeng Zhao,Chunzheng Wang,Xue-Qing Gong,Ye Liu,Yong Lu
A Ni-foam-structured PdNi nanoalloy catalyst engineered from nano- to macro-scales has been successfully fabricated for the catalytic deoxygenation of coalbed methane (CBM). The catalyst was obtainable by embedment of Pd nanoparticles onto Ni-foam substrate via a galvanic exchange reaction method and subsequent in situ activation in the reaction, which was active at low temperature, selective (no CO formation), and oscillation free in this CH4-rich catalytic combustion process. Special Pd@NiO (Pd nanoparticles partially wrapped by tiny NiO fragments) ensembles were formed in the galvanic deposition stage and could merely be transformed into PdNi nanoalloys in the real reaction stream at elevated temperatures (e.g., 450 °C or higher). Density functional theory (DFT) calculations were carried out to reveal the role of Ni decoration at Pd in PdNi nanoalloy catalyst for the CBM deoxygenation. By nature, the Pd–Ni alloying modified the electronic structure of surface Pd and led to a decrease in the O adsorption energy, which can be taken as the activity descriptor for the CBM deoxygenation. A reaction kinetic study indicated that the Ni decoration at Pd by Pd–Ni alloying lowered the apparent activation energy in comparison to the pristine Pd catalyst, while leading to an increase of the reaction order of O2 from −0.6 at Pd catalyst to −0.3. The foam-structured PdNi nanoalloy catalyst thus offered enhanced low-temperature activity and the elimination of oscillating phenomena as the result of a transient balance obtained between the cycles of O2 adsorption/activation and CH4 oxidation.
研究领域:
催化化学
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材料科学
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能源工程
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计算化学
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环境化学
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ACS Applied Materials & Interfaces
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2019
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IF 8.456
Longfei Song,Kunpeng Dou,Rongrong Wang,Ping Leng,Linqu Luo,Yan Xi,Chao-Cheng Kaun,Ning Han,Fengyun Wang,Yunfa Chen
In recent years, it is urgent and challenging to fabricate highly sensitive and selective gas sensors for breath analyses. In this work, Sr-doped cubic In2O3/rhombohedral In2O3 homojunction nanowires (NWs) are synthesized by one-step electrospun technology. The Sr doping alters the cubic phase of pure In2O3 into the rhombohedral phase, which is verified by the high-resolution transmittance electron microscopy, X-ray diffraction, and Raman spectroscopy, and is attributable to the low cohesive energy as calculated by the density functional theory (DFT). As a proof-of-concept of fatty liver biomarker sensing, ethanol sensors are fabricated using the electrospun In2O3 NWs. The results show that 8 wt % Sr-doped In2O3 shows the highest ethanol sensing performance with a high response of 21–1 ppm, a high selectivity over other interfering gases such as methanol, acetone, formaldehyde, toluene, xylene, and benzene, a high stability measured in 6 weeks, and also a high resistance to high humidity of 80%. The outstanding ethanol sensing performance is attributable to the enhanced ethanol adsorption by Sr doping as calculated by DFT, the stable rhombohedral phase and the preferred (104) facet exposure, and the formed homojunctions favoring the electron transfer. All these results show the effective structural modification of In2O3 by Sr doping, and also the great potency of the homojunction Sr-doped In2O3 NWs for highly sensitive, selective, and stable breath ethanol sensing.
研究领域:
材料科学
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纳米技术
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气体传感
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密度泛函理论（DFT）
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化学传感器
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环境监测
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生物医学诊断
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高影响因子
ELECTROCHIMICA ACTA
·
2026
·
IF 5.6
Yuan Jin,Yanhong Zhang,Fuzhi Li,Guangli Li
To address microfibrillated cellulose (MFC) separator shortcomings in lithium-ion flux homogenization and dendrite growth due to uneven ion distribution, this study developed a UiO-66-MFC composite separator with 20-30% loading. The hierarchical pores (0.8-1.2 nm micropores and 2-50 nm mesopores) enable selective Li + screening and rapid transport, while MFC's hydroxyl groups form hydrogen bonds with amino groups of UiO-66-NH 2 , enhancing mechanical strength to 16 MPa at a 20% loading. Density functional theory (DFT) calculations further reveal a strong interaction between -NH 2 and PF 6 - , with a binding energy reaching -8.622 keV. This interaction effectively restricts the migration of PF 6 - , promotes the desolvation process of lithium salts, accelerates Li⁺ transport, and fosters more uniform lithium deposition behavior. The electrochemical test results indicate that the 20% UiO-66-NH 2 /MFC separator demonstrates the most favorable overall performance. After cycling for 1000 h at a current density of 1 mA cm -2 , the overpotential of the Li/Li symmetrical battery remains stable at ± 0.10 V, suggesting effective inhibition of lithium dendrite growth. When paired with the LiFePO 4 cathode, the battery exhibits a capacity retention rate exceeding 90% after 100 cycles, while the coulombic efficiency approaches 100%. This study significantly improves the ion conduction and interface stability of the separator by optimizing the MOF ratio, thereby offering a novel strategy for the material design of high-safety and long-life lithium-ion batteries. This MOF-incorporated MFC strategy significantly enhances separator ion conduction and stability, offering a novel approach for safe, long-life lithium-ion batteries.
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DYES AND PIGMENTS
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2026
·
IF 3.9
Panpan Zhu,Yahui Tao,Huihui Wu,Feng Zhao
Understanding the chromogenic and dye-metal chelation mechanisms in sappanwood ( Caesalpinia sappan L. ) dyeing is fundamental to the precise conservation of silk heritage and the optimization of modern botanical dyeing. Herein, three distinct hues of sappanwood-dyed silk were reconstructed via traditional techniques, and brazilein coordination behaviors with two mordants were systematically investigated. It was found that the introduction of alum and ferrous sulfate mordants induced a significant hue transition of the dyed silk from the native orange to vivid red and deep purple-black, respectively. Density Functional Theory (DFT) calculations further revealed that brazilein exists as the ring A-deprotonated monoanion in neutral solution. Based on this, thermodynamic analysis indicated that the Al 3+ -mordanted system exhibits the coexistence of trans- like and cis- like configurations, while the Fe 3+ -mordanted system is dominated by a single trans- like configuration. Hole-electron analysis demonstrated that the vivid red color arises from the electrostatic field effect of closed-shell Al 3+ , while the deep purple-black originates from the mixed charge transfer of open-shell Fe 3+ causing spectral broadening. Furthermore, the proposed coordination models and excited-state analysis successfully explained the trends observed in the experimental UV-vis absorption spectra upon mordanting. In summary, this study elucidates the metal chelation and chromogenic mechanisms of sappanwood dyeing at the molecular level, providing a theoretical basis for conserving textile heritage and advancing modern botanical dyeing.
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