Small
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2024
·
IF 13
Weijin Yang,Cheng Bu,Min Zhao,Yafei Li,Shihai Cui,Jing Yang,Hongzhen Lian
In this work, novel ternary composite ZIF-67/Ag NPs/NaYF 4 :Yb,Er is synthesized by solvothermal method. The photocatalytic activity of the composite is evaluated by sulfadiazine (SDZ) degradation under simulated sunlight. High elimination efficiency of the composite is 95.4% in 180 min with good reusability and stability. The active species (h + , ·O 2 − and ·OH) are identified. The attack sites and degradation process of SDZ are deeply investigated based on theoretical calculation and liquid chromatography-mass spectrometry analysis. The upconversion mechanism study shows that favorable photocatalytic effectiveness is attributed to the full utilization of sunlight through the energy transfer upconversion process and fluorescence resonance energy transfer. Additionally, the composite is endowed with outstanding light-absorbing qualities and effective photogenerated electron–hole pair separation thanks to the localized surface plasmon resonance effect of Ag nanoparticles. This work can motivate further design of novel photocatalysts with upconversion luminescence performance, which are applied to the removal of sulphonamide antibiotics in the environment.
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高影响因子
CHEMICAL ENGINEERING JOURNAL
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2026
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IF 12.5
Wende Yi,Xiaodong Jin,Binbin Wang,Xiaoqing Xiong,Hua Yang,Xin Zhou,Jieru Xiong,Zhijun Zhang,Zhihong Peng,Zhihan Peng,Wufei Tang
While ammonium polyphosphate (APP) has been widely investigated for enhancing the flame retardancy of polylactic acid (PLA), its practical application remains constrained by inherent limitations, such as poor compatibility with the polymer matrix, limited flame-retardant efficiency at lower loadings, and the tendency to aggravate deterioration of mechanical properties. To address these issues, we synthesized a novel modified APP (MAPP) via reaction with piperazine, cyanuric chloride, and Tris reagent, resulting in an all-in-one intumescent flame retardant (IFR) that integrates acid, gas, and carbon sources within a single structure. PLA/MAPP composites achieved self-extinguishing behavior in the UL-94 test, with remarkably improved flame retardant efficiency and limiting oxygen index (LOI) compared to state-of-the-art studies. TGA analysis revealed a char residue of 8.9% at 800 °C, exceeding both the theoretical value and the char yields of conventional PLA composites. The flame-retardant mechanism indicated that MAPP mainly endowed PLA with excellent flame retardancy through the solid phase. Notably, density functional theory (DFT) calculations combined with experimental characterizations validated MAPP's synthesis and enabled in-depth elucidation of the flame-retardant mechanism. Through DFT simulations, MAPP was rationally designed as an innovative flame retardant that simultaneously provided an acid source, gas source, and carbon source. These calculations further elucidated its key properties and validated the enhanced thermal stability of the overall system, which aligned with the core theme of this research. Meanwhile, PLA/MAPP exhibited outstanding tensile strength among all samples, exceeding that of PLA by 20.8% and PLA/APP by 63.3%. This work provides a viable strategy for developing high-performance PLA composites with well-elucidated flame-retardant mechanisms, holding promising implications for advanced flame-retardant polymer materials.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2026
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IF 9.1
Yueying Gao,Jiaye Duan,Gen Wang,Chao Yang,Lu Zhang,Chenxin Li,Zhen Wang
Given that the pollution problem of sulfonamide antibiotics (such as sulfamethoxazole, SMX) in pharmaceutical wastewater is particularly prominent, traditional free radical advanced oxidation technologies are limited in practical application due to their susceptibility to matrix interference and the difficulty in recovering powdered catalysts. This study proposes a strategy for the simultaneous decomposition and polymerization of sulfonamide antibiotics based on an electron transfer-mediated peracetic acid (PAA) advanced oxidation system, and systematically investigates the removal mechanism of SMX mediated by CH₃C(O)OO• oxidation. Experimental results show that this system exhibits excellent removal effects on sulfonamide antibiotics such as SMT, SMR, SDZ, and STZ (SDZ > STZ > SMR > SMT, k = 0.057–0.099 min - 1 ). To achieve engineering application, a CuCoNi-NF/PAA catalytic reactor was developed, maintaining a SMX removal rate of approximately 70% during 20 h of continuous operation, with excellent reusability (effectively regenerated by calcination after 10 consecutive cycles) and low metal ion leaching rate. Overall, this study reports for the first time a heterogeneous PAA activation system based on CuCoNi-NF, which enables the simultaneous polymerization and mineralization of SMX without the addition of external organic small molecules, presenting an electron transfer-mediated advanced oxidation process with strong anti-interference performance and unveiling a previously neglected polymerization pathway in SMX-related AOPs.
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ChemistrySelect
·
2023
·Vol. 8
·期 45
·e202303025
·
IF 2.1
Sida Hu,Xiuqin Dong,Jianhang Tian,Lingtao Wang,Yifei Chen,Haoxi Jiang
Graphical We prepared the Co-based materials via the pyrolysis of ZIF-67 at low temperature, and obtained the optimum catalyst ZIF-67-Sg-350-10 with the conversion of 1-butene, aldehyde selectivity and n/i ratio of 94.9 %, 77.1 % and 2.2, respectively. We prepared the Co-based materials via the pyrolysis of ZIF-67 at low temperature (250 °C~350 °C), and obtained the optimum catalyst ZIF-67-Sg-350-10 with the conversion of 1-butene, aldehyde selectivity and n/i ratio of 94.9 %, 77.1 % and 2.2, respectively. The conversion of 1-butene and aldehyde selectivity obviously increased with the increasing pyrolysis temperature and pyrolysis time. It was found that the interaction between the Co cluster and N-doped carbon composites could improve the hydroformylation activity. Different catalyst models were built to investigate the active centers (Co) in the derived materials. The Co-N4 surface was the best catalyst model with the lowest hydrogen insertion reaction energy barrier (0.37 eV).
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Materials Today Communications
·
2023
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IF 3.8
Jiajun Xu,Shiai Xu,Junzhe Hao,Hailian Cao,Han Miao
The good adhesion between layers of aluminum (Al)/polymer composite is necessary for the safety of lithium-ion batteries. The Al foil was converted with environmentally friendly trivalent chromate [Cr(III)] to enhance its adhesive strength with the inner adhesive layer. The morphology, composition and adhesive strength with maleic anhydride grafted polypropylene (mPP) of different Cr-converted Al foils were studied. The Cr conversion coating mainly consists of metal oxides and hydroxides and the interfacial adhesion strength is enhanced by 93 % through Cr(III) conversion treatment. The effect of Cr conversion on the acid-base characteristics on the Al was determined through contact angle measurement. The results reveal that Cr conversion increases the acidity of the Al surface. The bonding mechanism at the interface was further studied fundamentally. To study the reaction at the interface mPP/Al foils, a coating-evaporation technique was utilized to fabricate a nano-thick mPP layer on the Al foils. The morphology and thickness of the mPP coating on the substrate were analyzed using atomic force microscopy and the interfacial reaction was characterized through attenuated total reflection-Fourier Transform Infrared Spectroscopy. The bonding mechanism at the molecular level was further investigated by quantum chemical calculations based on density function theory. The results of theoretical calculations further indicate that the strength of the interfacial interaction between mPP and Cr oxides and hydroxides is stronger than that between mPP and Al oxides and hydroxides.
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FUEL
·
2023
·
IF 7.4
Guang-Hui Liu,Yong-Chao Qi,Han Wang,Ai-Min Wang,Yu-Hong Kang,Yong Gao,Ni Bai,Zhan-Ku Li,Xian-Yong Wei
This paper focused on the complementary advantages of density functional theory (DFT) calculation and catalytic reaction regulation. Based on the effective identification of intermediates, the possible catalytic hydroconversion (CHC) pathways of lignite-derived aryl ethers over Ni/mordenite were discussed. Bond dissociation energy (BDE) calculations of >C–O– bonds in different substrates and intermediates show that BDEs of >C ar –O– bonds are generally higher than those of >C al –O– bonds, and there is obvious electron aggregation near O atoms. Mulliken charge distribution analyses of different atomic sites further revealed the possible adsorption sites of active hydrogen, especially H · and H + . Possible cleavage pathways were further speculated by evaluating the stability of different leaving groups. In the early stage of CHC, aromatic ring hydrogenation and >C al –O– bond cleavage dominate, rather than >C ar –O– bond cleavage. Enthalpy change analyses combined with the CHC of real substrates further indicate that lowering temperature is beneficial to the cleavage of >C ar –O– bonds under the premise of inhibiting H ··· H transfer and obtaining H · effectively. Appropriately increasing the support acidity to ensure sufficient H + release is conducive to >C al –O– bond cleavage, especially direct dehydroxylation/dehydration. The analysis of synergetic transfer pathways of active hydrogen during the CHC provides theoretical guidance for the pathway optimization of converting lignite into high-quality clean liquid fuels.
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Journal of Saudi Chemical Society
·
2023
·
IF 5.6
Ruilin Hao,Yafeng Li,Shuhua Shan,Haihua Xu,Junyan Li,Zhuoyu Li,Rongshan Li
Polyphenols containing styrene pyranone skeleton are unique to porous fungi . Inonotus obliquus ( IO ) is a medicinal and edible porous fungus. Twelve phenolic compounds containing four styryl pyranone polyphenols from IO were isolated and identified in this work. The antioxidant ability of the isolates was characterized utilizing the ferric reducing antioxidant power (FRAP) assay and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) radical scavenging test. Styrylpyranone polyphenols, especially methylinoscavin B, could capture free radicals better than other phenolic compounds, and quantum chemical calculations also confirmed this evaluation. The density functional theory (DFT) calculation data showed that Styrylpyranone polyphenols, especially methylinoscavin B, have a lower energy gap, higher softness and higher electronic chemical potential than other phenolic compounds. The bond dissociation energy values of the bond in C7ʹ O–H of the methylinoscavin B molecule are less than those in C11 and C6ʹ O–H when reacting with ∙OOH (selected as a representative free radical). On the basis of calculations, hydrogen atom transfer (HAT) is supposed to be a preferred mechanism over single electron transfer (SET) when phenolic compounds react with free radicals. Moreover, after treatment with final concentrations of 0.5, 1, 2, 3, 4 and 5 μM phelligridin E (PHE), the activity of SOD1 increased by 70.15%, 11.36%, 145.45%, 172.73%, 205.05% and 275.23%, respectively. The molecular dynamics simulation (MD) study of PHE employed SOD1 (PDB ID: 6FN8). The MD results showed that the hydrogen bonds between ASP147 of SOD1 and PHE promote GLU223-ARG224 to form a stable C coil after combining with PHE. The formation of the C Coil enhanced the stability of the electrostatic loop (EL) of SOD1 and the rate of diffusion of the superoxide anion to the active site. Styrylpyrone polyphenols of Inonotus obliquus origin have the potential to be a source of vigorous free radical scavengers and antioxidant enzyme activators.
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CHEMICAL ENGINEERING JOURNAL
·
2023
·
IF 15.1
Yizhen Cheng,Jingrui Yang,Jimin Shen,Pengwei Yan,Shan Liu,Jing Kang,Lanbo Bi,Binyuan Wang,Shengxin Zhao,Zhonglin Chen
Heteroatom doping technology is of great significance for adsorption. However, the effect of P with relatively lower electronegativity (2.19) doped in the π-electron system and phosphorus-containing functional groups on the adsorption has always been neglected. Herein, P-doped biochar (PBC) was successfully synthesized via the in-situ activation method and applied in a bath experiment and a long-term fixed-bed dynamic adsorption for sulfamethoxazole (SMX) removal. Compared to pristine BC, the pH pzc , ash content and graphitization degree of PBC would be reduced significantly after phosphoric acid (H 3 PO 4 ) was treated, but it gained a large specific surface area (SSA = 233 m 2 g −1 ), as well as abundant surface functional groups. In the adsorption process, the behavior of SMX adsorbed onto PBC conformed to pseudo-second-order kinetic and Langmuir models in batch experiments. Its excellent adsorption capacity (148.62 mg g −1 ) benefited from a large number of functional groups. DFT calculation indicates that the C 3 -P-O configuration mainly promoted the adsorption of SMX. It is speculated that the hydrogen-bond interaction between SMX and C 3 -P-O was the main adsorption mechanism, and electrostatic and π-π EDA interaction also contributed. Various parameters during the dynamic process were thoroughly explored. The saturated adsorption capacity of the column would be promoted when influent SMX concentration and bed depth increased, but negatively correlated with solution pH and influent rate. Moreover, PBC fixed-bed column for SMX removal was well fitting Thomas, Yoon-Nelson and BDST models, which provided a predictable strategy for practical application.
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JOURNAL OF MOLECULAR LIQUIDS
·
2023
·
IF 6
Zhikang Deng,Jinyao Zhu,Ping Li,Zhenjie Du,Xuebin Qi,Xi Chen,Rui Mu,Chenyu Zeng,Yongfei Ma,Zulin Zhang
Overuse of tetracycline (TC) has caused serious damage to aquatic environment. Developing sustainable and efficient removal technologies for TC is of great significance to eliminate its ecological risks. In this study, a novel zinc metal organic framework porous biochar composite (Zn-BTC@SBC) derived from sludge was the first time synthesized and employed for adsorptive removal of TC from water. The adsorption process of TC followed the Elovich and Temkin model and the maximum capacity of Zn-BTC@SBC to adsorb TC was 125.9 mg/g. Characterization analysis demonstrated that the greater adsorption capacity of Zn-BTC@SBC was ascribed to its larger surface area, pore volume and abundant oxygen-containing functional groups. The fitting results showed that both chemisorption and physical adsorption predominated the adsorption process of TC on Zn-BTC@SBC. Further material characterization (FTIR and XPS) and density functional theory (DFT) calculations at the molecular level suggested that the good adsorption performance of Zn-BTC@SBC on TC might be due to chemisorption dominated by oxygen-containing functional groups, which included π-π conjugation, H-bonding and electrostatic interaction. And it was a spontaneous, endothermic and randomness increasing reaction. Both ion species/strength and solution pH significantly affected the adsorption capacity of Zn-BTC@SBC for TC. The natural water samples with complex composition (lake and river water) still showed 71.27–76.37 % of TC adsorbed. The used Zn-BTC@SBC was capable of maintaining its stable adsorption capacity by NaOH regeneration. This study demonstrated that Zn-BTC@SBC was a promising practicability in removal of TC and workable approach for sustainable utilization of sludge.
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Journal of Environmental Chemical Engineering
·
2023
·
IF 7.7
Xiangchun Yang,Guangling He,Wenjian Dong,Liangmin Yu,Xia Li
Novel multisubstituted dopamine derivatives were synthesized and their ability to protect carbon steel in 1 M HCl was investigated by combining electrochemistry , surface analysis and theoretical calculations. The results showed that 91.53% inhibition could be obtained by adding 0.1 g/L of dopamine derivatives at 298 K. Potentiodynamic polarization tests showed that the addition of the dopamine derivative resulted in a corrosion potential difference of ≤ 31 mV, thus identifying the compound as a hybrid inhibitor. X-ray photoelectron spectroscopy and contact angle indicate the successful formation of a hydrophobic barrier on the carbon steel surface, and scanning electron microscopy and laser confocal microscopy confirm the improvement in surface morphology. The dopamine derivatives fit the Langmuir adsorption model with both physical and chemical adsorption. Density functional theory and molecular dynamics simulations revealed that dopamine derivatives rely on lone pairs of electrons in heteroatoms to adsorb parallel to the metal substrate and protect the carbon steel from corrosive media attack. Thus, dopamine derivatives can contribute to the pickling industry as a green corrosion inhibitor to avoid steel damage and waste.
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CHEMICAL ENGINEERING JOURNAL
·
2019
·
IF 8.355
Quan Chen,Zhenya Tang,Hao Li,Min Wu,Qing Zhao,Bo Pan
Heavy metal is a serious environmental issue mostly because of their toxicity and bioaccumulation. The recovering and recycling of the adsorbents became a bottleneck in heavy metal removal through adsorption. A hybrid adsorbent MnFe 2 O 4 @CAC showed great application potential because of its easy regeneration. However, as for other commonly used adsorbents, the removal performance of different types of heavy metals are distinctively different, but the mechanism is still unclear. To address this knowledge gap, the electron-scale behavior and adsorption mechanism of six divalent cations (Cu(II), Cd(II), Pb(II), Co(II), Ni(II), Hg(II)) on MnFe 2 O 4 @CAC were investigated in-depth combining experimental analysis and density functional theory (DFT) calculations. The experimental results showed the order of adsorption: Ni(II) > Cu(II) > Co(II) > Pb(II) > Cd(II) > Hg(II). The reaction from transition state to the final product was the rate-determining step for the Cu(II), Pb(II), Co(II) and Ni(II) adsorption, while the reaction from reactant to intermediate controlled the adsorption rate of Cd(II) and Hg(II). The main adsorption mechanisms were surface complexation and ionic exchange, which were further confirmed by the spectroscopic (Fourier Transform infrared spectroscopy, FT-IR and X-ray photoelectron spectroscopy, XPS) characterizations and DFT calculations. In addition, the electron density of state (DOS) results indicated the 4s orbit of the cations most easily to be occupied by the d electrons of MnFe 2 O 4 . The order of adsorption affinity agreed well with the apparent adsorption, and was decided by the electronic empty orbit and ionic electron cloud size of the cations. The results of the current study provide an in-depth understanding on the adsorption mechanism of heavy metals and offer a theoretical guidance for improving their removal efficiency.
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JOURNAL OF HAZARDOUS MATERIALS
·
2022
·
IF 14.224
Mingxue Li,Pijun Duan,Yanru Huo,Jinchan Jiang,Yuxin Zhou,Yuhui Ma,Zhehui Jin,Qiong Mei,Ju Xie,Maoxia He
Recent research revealed inhibition or enhancement of dissolved organic matter (DOM) to the degradation of trace organic contaminants (TrOC) in natural and engineered water systems. Phenols containing acetyl, carboxyl, formyl, hydroxy, and methoxy groups were selected as the model DOM to quantitatively study their roles in the degradation of simple anilines, sulfonamide antibiotics, phenylurea pesticides by sulfate radicals (SO 4 • − ). Experimental results found that p -methoxyphenol inhibited aniline and sulfamethoxazole degradation by thermally activated peroxydisulfate (TAP), while p -acetylphenol slightly promoted aniline degradation. Quantum chemical calculations were applied to study the microscopic mechanism and kinetics of phenols affecting the degradation of aniline pollutants (AN) in three ways: competitively reacting with SO 4 • − , repairing aniline cationic radicals (AN • + ) and phenylaminyl radicals (AN(-H) • ), and generating phenoxy radicals to degrade anilines. Generally, the degradation of sulfonamides and phenylureas prefer to be inhibited by hydroxy- and methoxy-phenols with low oxidation potential ( E ox ), due to their diffusion-limiting reaction with SO 4 • − and rapid back-reduction AN • + with the calculated rate constants of (0.02 − 6.38) × 10 9 M −1 s −1 . Phenols repairing AN(-H) • through H abstraction reaction is speculated to possibly dominate the joint degradation of phenols and anilines by TAP, which has a poor correlation with E ox . This study provides mechanistic insight into the chemical behavior of complex and heterogeneous DOM in complex aqueous environments.
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危险品化学品经营许可证（带存储）