Journal of Environmental Chemical Engineering
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2025
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IF 7.2
Yan Hai,Qiyao Cong,Yingnan Pang,Yunxing Zhao,Weilun Yan,Jianfeng Zhang,Jing Liang
Hexavalent chromium and phenol coexist in wastewater and exhibit synergistic toxicity, enhancing biological harmful effects. The integration of Density Functional Theory (DFT) and Machine Learning (ML) offers a promising approach to addressing complex environmental challenges, through bridging macroscopic and microscopic regular analysis. DFT simulations revealed that the tertiary amine (-N(CH 3 ) 2 ) and quaternary ammonium (-N + (CH 3 ) 3 ) groups on D301, carrying positive charges, can assemble phenol-degrading microorganisms through electrostatic interactions. HOMO/LUMO energy and the Fukui function revealed a low energy gap of 0.128 Ha between D301 and Cr(VI), suggesting the potential for spontaneous Cr(VI) reduction by D301. experiments demonstrated that the resin–microorganism composite material could degrade 1500 mg/L of phenol and reduce 20 mg/L of Cr(VI), which is higher than most of the currently reported co-removal levels. Using Bayesian regression, a synergistic metabolic model is established to predict the removal performance. The resin-microbe system can remove 34–36 % of 1800 mg/L phenol under 20 mg/L Cr(VI), with a prediction error of less than 5 %. This study, through DFT and integrated ML, revealed the active sites of the resin and constructed a co-metabolism model of phenol and Cr(VI), providing a new strategy for material design and microbial assembly in the removal of co-contaminants.
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高影响因子
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
·
2024
·Vol. 40
·期 2
·326-332
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IF 3.1
Liu Huan,Sun Xueting,Dai Yu,Zhang Xiaojin,Xia Fan
Nanochannels have made great progress and are a promising platform for detecting a series of targets. However, most nanochannels are modified on the inner wall, while ignoring the outer surface. Here, we modified the outer surface of nanochannels with hydrogel. Different from other reported outer-surface modification methods, we directly cover nanochannels with hydrogel to form heterogeneous membrane. The selected hydrogel hardly adsorbs other ions and shows specific adsorption for Cr(VI). The adsorption sites in hydrogel are homogeneous, and Cr(VI) adsorption onto hydrogel is endothermic and spontaneous. The charge in hydrogel changes after Cr(VI) adsorption, and the resulting current changes can be used for the detection of Cr(VI) with the detection limit of 10 −11 mol/L. Our platform is expected to be used for Cr(VI) detection in living organisms, especially within cells. This work provides a new approach for outer-surface modification of nanochannels and offers a new choice for nanochannel detection platforms.
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APPLIED SURFACE SCIENCE
·
2026
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IF 6.6
Tiantian Chen,Jiaqi Xu,Xue Li,Xiaohang Yang,Haopeng Pei,Mingce Long
A dual-modified ZVI is developed via oxalic acid etching and XG stabilization. • Ox and XG synergistically tune interfacial hydrogen bond to accelerate H + transfer. • XG/Ox-ZVI achieves ∼22.3–fold higher Cr(VI) removal capacity compared with ZVI BM . Rapid surface passivation and particle aggregation severely limit the interfacial reactivity of zero-valent iron (ZVI) during aqueous redox processes, yet overcoming both simultaneously remains challenging. Herein, a surface engineering strategy integrating oxalic acid (Ox) etching with xanthan gum (XG) stabilization was developed to regulate the interfacial chemistry and suspension stability of ZVI. Ox etching reconstructed the dense passive layer into a loose, porous ferrous oxalate shell, facilitating proton transport and exposing reactive sites, whereas XG suppressed particle aggregation through steric stabilization and viscosity. Their interaction shifts the interfacial hydrogen-bond network toward highly mobile 2−HB-H 2 O (from 43.3% to 50.9%), providing efficient proton-transfer channels. The synergy reduces charge-transfer resistance, enhances corrosion activity, and modulates the passivation layer, lowering Fe 0 consumption from 54.4% (Ox-ZVI) to 37.3% and increasing electron selectivity for Cr(VI) reduction by ∼1.8-fold. Consequently, XG/Ox-ZVI delivers ∼22.3-fold higher Cr(VI) removal capacity than ZVI BM , with joint enhancement reaching 49.09 mg g −1 , exceeding the summed individual enhancements (41.06 mg g −1 ). XG/Ox-ZVI also exhibited porous-media transportability (92.2% vs. 59.4% for Ox-ZVI at 120 m/day) and adaptability in natural waters. This study provides a surface engineering strategy to concurrently suppress passivation and aggregation in developing highly reactive ZVI remediation materials. Download: Download high-res image (131KB) Download: Download full-size image
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JOURNAL OF HAZARDOUS MATERIALS
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2026
·
IF 10.6
Shihe Zhang,Shuo Li,Yijun Tian,Chengna Dai,Ruinian Xu,Biaohua Chen
Cr-Zr/ZSM-5 converts PE at 280 °C to BTX and SAF with 93% selectivity. • Self-supplied H from BTX formation saturates C 9 -C 16 to SAF without external H 2 . • Zr doping lowers dehydrogenation barrier and boosts electron transfer. The catalytic conversion of polyethylene (PE) into a C 6 -C 8 BTX-rich fraction and a C 9 -C 16 SAF-range hydrocarbon fraction provides a potential route for plastic-carbon valorization, where “SAF-range” refers to the aviation-fuel-relevant carbon-number range rather than to specification-compliant finished SAF. However, many reported PE-upcycling routes require elevated temperatures, external H 2 , noble-metal catalysts, or high catalyst-to-feed ratios. Herein, we report a rationally engineered bifunctional Cr-Zr/ZSM-5 catalyst that converts PE at 280 °C and 0.5 MPa into targeted products with a liquid yield of 62 wt% and approximately 90% selectivity within the BTX-rich C 6 -C 8 fraction and SAF-range C 9 -C 16 hydrocarbons. Combined characterization, pyridine-adsorbed FTIR, online mass spectrometry, in situ FTIR, product analysis, and model-surface DFT calculations support a proposed bifunctional reaction network. A proposed reaction network is constructed, in which initial conversion may involve thermal and surface-assisted fragmentation at accessible external/near-external regions. Cr-Zr oxide-related species may subsequently facilitate adsorption, C-H activation, dehydrogenation, and olefin-intermediate formation. The resulting smaller olefinic intermediates can then undergo Brønsted-acid-initiated secondary conversion within the MFI channels, while product formation is accompanied by dynamic, competitive internal hydrogen redistribution without external H 2 . This work bridges atomic-scale engineering with catalytic function, providing a scalable, mechanism-guided platform for plastic waste valorization and establishing a fundamental mechanistic framework for the rational design of tandem catalytic systems in waste-to-fuel conversion. Download: Download high-res image (206KB) Download: Download full-size image
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Journal of Environmental Chemical Engineering
·
2026
·Vol. 14
·期 2
·122081
·
IF 7.5
Yongming Zhong,Yangting Liao,Rongni Dou,Xiaolong Yu,Jin Tang,Hang Liu,Dan Liu,Yuming Fang,Yilun Luo,Jianteng Sun
The synthesis of novel film-like photocatalysts is an effective strategy for reducing Cr(VI). Herein, a Z-scheme ZnIn 2 S 4 –CdS heterojunction photocatalyst was fabricated on a self-assembled graphene-based substrate via hydrothermal and solvothermal methods. By controlling the ethanol:water ratio during solvothermal synthesis, differently sized CdS nanoparticles were grown on the ZnIn 2 S 4 nanosheets surface for regulating the photocatalytic activity of ZnIn 2 S 4 –CdS heterojunction. The three-dimensional layered structure of the graphene film provided abundant active sites for material loading and its excellent conductivity rapidly transferred photogenerated electrons. Compared to the ZnIn 2 S 4 –CdS heterojunction samples with other controlled structure, graphene-based film-like photocatalyst bring advantage in enrich photocatalysts for bursting out better activity. Under visible light irradiation, the synthesized RZC-40 sample exhibited a photocatalytic efficiency of 91.02% in photoreducing 20 mg L −1 Cr(VI) within 50 min, highlighting the feasibility and promising practical application prospects of synergistic film-like photocatalysts and laying a theoretical foundation for the further development of photocatalysts with improved activity.
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Environmental Technology & Innovation
·
2026
·
IF 7.3
Junjie Su,Qi Yang,Yanlun Chu
The remediation of water bodies co-contaminated with heavy metal and chlorinated organic pollutants presented significant technical challenges. In this work, a Ni/Fe@Fe 3 O 4 and an ultrasound-assisted Ni/Fe@Fe 3 O 4 co-removal reaction system were established for the simultaneous removal of co-existing pollutants carbon tetrachloride (CT) and hexavalent chromium (Cr(VI)). Results demonstrated that CT promoted Cr(VI) removal, while Cr(III)/Fe(III) oxides/hydroxides (Cr(VI) reduction products) formed on the surface of Ni/Fe@Fe 3 O 4 effectively inhibited the CT degradation. The ultrasound significantly enhanced the Ni/Fe@Fe 3 O 4 co-removal reaction system, accelerating complete Cr(VI) removal and boosting CT removal efficiency from 69.24% to 95.62%. Ultrasound treatment improved the long-term reactivity of Ni/Fe@Fe 3 O 4 , achieving consistent 100% removal of Cr(VI) with only a marginal 5.56% decrease in CT removal efficiency over five cycles. Ultrasound and Ni/Fe@Fe 3 O 4 had a significant synergistic effect on the removal of pollutants, with a synergy index of 2.06. The enhancement mechanism of ultrasound on co-contamination removal by Ni/Fe@Fe 3 O 4 included: (1) improving nanocomposite dispersibility and optimizing the reaction interface; (2) removing the passivation layer on the surface of Ni/Fe@Fe 3 O 4 to expose more active sites.
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JOURNAL OF THE INDIAN CHEMICAL SOCIETY
·
2026
·Vol. 103
·期 5
·102557
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IF 3.4
Lei Liu,Fang Liu,Xinqian Ma,Jingyue Qian,Qiangshun Wu,Lina Wang,Liqiang Cui
Iron-based metal organic frameworks (Fe-MOFs) have been regarded as the ideal precursors for synthesis of iron-carbon micro-electrolysis (IC-ME) materials. However, their conventional autoclave-based fabrication limits large-scale application, and the potential of the resulting Fe@C composites derived from Fe-MOFs for Cr(VI) reduction remains underexplored. Herein, a facile stirring method conducted under ambient conditions was successfully developed. The evolution from Fe-MOFs to Fe@C was comprehensively characterized, and its reductive capacity for Cr(VI) was systematically evaluated. The effect of key experimental parameters including reaction time, initial pH value, electrolyte concentration, catalyst dosage, and environmental matrices on Cr(Ⅵ) removal were investigated in detail on the basis of the concentration variation of Fe ions released into water. The obtained results indicated that the rate of Cr(VI) removal-efficiency change (Δη/Δt) was positively corelated with that of Fe(II) concentration change (Δ C Fe(II) /Δ t) and 98.2% of Cr(VI) was removed within 60 min under the optimized conditions. According to the results of XPS with ion sputtering, Cr(VI) was removed via multiple pathways including adsorption, reduction and co-precipitation. This work not only offers a scalable route for MOFs-derived IC-ME materials, but also provides mechanistic insights into Cr(VI) removal from the perspective of Fe(II) dynamics.
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ULTRASONICS SONOCHEMISTRY
·
2023
·
IF 8.4
Deming Zhao,Yiting Liu,Chunxin Wu
The research on developing a purification technology for Cr(Ⅵ) polluted water with high efficiency and the low energy consumption is crucial for achieving several Sustainable Development Goals (SDGs). In order to achieve these goals, Fe 3 O 4 @SiO 2 -APTMS nanocomposites were prepared by Fe 3 O 4 nanoparticles modified with silica and 3-aminopropyltrimethoxysilane in the presence of ultrasonic irradiation. The nanocomposites were characterized by TEM, FT-IR, VSM, TGA, BET, XRD, XPS and these analytic results proved that the nanocomposites were successfully prepared. The influential factors of Fe 3 O 4 @SiO 2 -APTMS on Cr(Ⅵ) adsorption have been explored and better experimental conditions have been obtained. The adsorption isotherm conformed to the Freundlich model. Pseudo-second-order kinetic model provided a better correlation for the experimental data compared to other kinetic models. Thermodynamic parameters for adsorption indicated that the adsorption of Cr(Ⅵ) was a spontaneous process. It was speculated that the adsorption mechanism of this adsorbent includes redox, electrostatic adsorption and physical adsorption. In summary, the Fe 3 O 4 @SiO 2 -APTMS nanocomposites were of great significance to human health and the remediation of heavy ion pollution, contributing to achievement of the Sustainable Development Goals (SDGs), including SDG-3, SDG-6.
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PubMed
高影响因子
BIORESOURCE TECHNOLOGY
·
2022
·
IF 11.889
Haoran Tian,Chao Huang,Ping Wang,Jie Wei,Xinyan Li,Ruimei Zhang,Dingxun Ling,Chongling Feng,Hao Liu,Mengxin Wang,Zhiming Liu
A novel polyethyleneimine modified corn straw biochar supported sulfide nanoscale zero-valent iron (S-nZVI@PBC) was developed to enhance Cr(VI) removal from aqueous media. The characteristics of morphology, chemical composition, and functional groups of S-nZVI@PBC, as well as its kinetics and mechanism for Cr(VI) removal were explored. Characterization verified S-nZVI was successfully loaded onto PEI modified biochar. The adsorption process was well represented pseudo-second-order model ( R 2 = 0.990) and Langmuir isotherm model ( R 2 = 0.962), indicating it was a monolayer chemical adsorption process. The Cr(VI) removal was affected by pH and achieved the maximum when pH = 3.0, which may be ascribed to the better corrosion of nZVI and release of Fe(II) from the S-nZVI@PBC in acidic condition. The primary mechanisms were adsorption, reduction, and co-precipitation. S-nZVI@PBC exhibited higher stability and reusability than nZVI, which makes it more promising in environmental application. Overall, S-nZVI@PBC is of great potential for treating Cr(VI)-containing wastewater.
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PubMed
高影响因子
JOURNAL OF FLUORESCENCE
·
2023
·Vol. 33
·期 3
·849-858
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IF 2.7
Hu Qingqing,Yu Weihua,Fan Yucong,Kuang Jianhua,Cheng Zhengjun
In the study, silicon doped carbon quantum dots (Si-CQDs) was prepared by one-pot hydrothermal method with (3-aminopropyl) triethoxysilane (APTES) and o-phenylenediamine (OPD) as raw materials. Then a new ratiometric fluorescent probe (RF-probe) was successfully established for sensitively and selectively monitoring proanthocyanidins (PAs) with a linear range of 10–500 nM and limit of detection (LOD) of 5.6 nM. that is, the fluorescence (FL) intensity of Si-CQDs at 570 nm was used as the built-in reference, while dopamine (DA) reacting with 4-hexylresorcinol (4-HR) could produce a new fluorescent substance (named as azamonardine, AZMON), and its FL intensity at 480 nm was reduced because Cr(VI) could oxidize DA to generate quinone without fluorescence. In the presence of PAs, Cr(VI) was reduced to Cr(III), which caused that the amount of DA reacting with 4-HR was increased, thus the FL intensity of AZMON was recovered. Furthermore, the RF-probe was successfully used for the determination of PAs in black goji berry from two different areas and PAs capsule with satisfactory results compared to the standard HPLC method.
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高影响因子
Surfaces and Interfaces
·
2023
·
IF 6.2
Diandi Li,Haijun He,Zhongxuan Xu,Hong Deng
Coexistence of chromium and iron, manganese and copper in industries is common, which may affect the microbial treating efficiency and toxicity to microorganisms, thus restricting the application of microbial treatment technology. In this research, Cu 2+ promoted the reduction of Cr(VI) and the fixation of total chromium in bimetallic systems for both Shewanella oneidensis MR-1 and Bacillus subtilis , while Mn 2+ and Fe 3+ exhibited inhibition effects. Generally, groups with coexisting heavy metal of 0.1 mM were most affected, no matter promotive or inhibitive. Toxicity analysis revealed that high concentration of heavy metal ions led to damage to the cell membranes and reduction of their survival rate. To clarify the optimal condition for microbial treatment, response surface methodology was used to investigate the influencing factors of Cr(VI) reduction by S. oneidensis . The total chromium concentration in the supernatant was correlated with three factors, and the significant order of influence was: culture time > culture temperature > pH.
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JOURNAL OF MOLECULAR STRUCTURE
·
2023
·
IF 3.8
Xin Yan,Na Zhang,Zhiliang Liu,Chunfang Du
In this paper, 1T/2H mixed-phase MoS 2 /g-C 3 N 4 composites (1T/2H-MG) were successfully synthesized by a simple two-step calcination method and used for Cr(VI) removal from aqueous environment. A series of characterization methods were used to characterize the microstructure and surface morphology of the prepared materials. The experiment results showed that 1T/2H-MG (1:12) composite with good pH and temperature adaptability could completely remove Cr(VI) (100 mg∙L –1 ) within 50 min and showed an excellent adsorption capacity of 342.06 mg∙g –1 . The presence of abundant sulfur defects in 1T/2H-MG composite could provide more adsorption and reduction active sites, which was the main reason for the enhanced removal efficiency of 1T/2H-MG in comparison with pure MoS 2 and g-C 3 N 4 . This work not only contributes an excellent adsorbent for the wastewater treatment, but also provides evidences for the defects engineering.
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