LANGMUIR
·
2026
·
IF 4.4
Huaxin Xiong,Jun Liu,Zipei Zhang,Xiaoqing Liu,Qiang Ren,Ying Wang,Yongfa Zhang,Yuqiong Zhao,Guojie Zhang,Yongliang Ma,Jingcheng Hao,Junhua Li
Developing low-cost adsorbents with high selectivity and moisture resistance remains a critical challenge for the effective removal of volatile organic compounds (VOCs). Herein, a synergistic methanol supercritical pretreatment and nitrogen-doping strategy was proposed to fabricate lignite-derived N-doped porous carbons (PNCs). Comprehensive elemental analysis and structural characterization demonstrated that the sample prepared at a pretreatment temperature of 280 °C (PNC-280) achieved an optimal balance among the degree of defect, pore architecture, surface chemistry, and hydrophobicity. After supercritical treatment, PNC-280 exhibits a specific surface area of 1033 m2/g and the highest nitrogen content (5.82%). Even at 50% relative humidity, PNC-280 was still able to retain 80% of its styrene adsorption capacity (1329 mg/g). Density functional theory (DFT) calculations indicate that the adsorption energy of N–6 for styrene is −18.58 kJ/mol, while that for water is −5.43 kJ/mol, thereby reducing competition from water vapor and simultaneously increasing the affinity for styrene. This study offers a solution for enhancing the adsorption of styrene under humid conditions.
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Surfaces and Interfaces
·
2025
·
IF 6.3
Donghui Wang,Zhoujie Wang,Yan Wang,Chang Liu,Guohuan Li,Zhimin Ma,Kai Xue,Jia Tian,Longhua Xu
The surface characteristics of bastnaesite and barite are highly similar, leading to comparable reagent interactions during flotation processes. Conventional collectors often demonstrate limited selectivity and suboptimal collection efficiency, which negatively impact flotation outcomes. Effective mineral separation requires highly selective and efficient collectors. This study presents the synthesis and initial application of lauryl hydroxamic acid (LHA) as a new collector for the flotation of bastnaesite. LHA exhibited remarkable selectivity and collecting efficiency in the flotation separation of bastnaesite from barite. The synergistic application of LHA and carboxymethyl cellulose (CMC) as depressants enabled effective separation. This resulted in a recovery difference of up to 66.5 % between the two minerals. Spectroscopic analysis revealed that LHA interacts with Ce sites on bastnaesite surfaces through N and O atoms in its hydroxamate groups. Pre-adsorption of CMC was found to prevent LHA adsorption on barite without affecting its adsorption on bastnaesite. LHA adsorbs through the synergistic effect of electrostatic interaction and chemisorption. Comparative analysis indicated that LHA’s hydroxamate group possesses lower non-bonded tension than traditional octyl hydroxamic acid (OHA), enhancing its chelate-forming capability. Density Functional Theory calculations identified hydroxamate groups as LHA’s primary active sites, with O and N atoms playing critical roles. This research systematically investigates the potential of LHA for bastnaesite-barite separation and elucidates its adsorption mechanism. The findings not only advance theoretical understanding of selective flotation control but also provide molecular design guidelines for novel collector development.
研究领域:
矿物加工工程
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表面化学
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理论计算
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2025
·
IF 8.5
Binqiao Ren,Yu Jin,Xiaoxiao Song,Luyang Zhao,Xue Han,Yuying Zhang,Hongzhuang Na
Addressing the critical environmental challenge of hexavalent chromium [Cr(VI)] contamination, understanding the underlying biosorption mechanisms is essential for developing effective and sustainable biosorbents for heavy metal remediation. This study systematically elucidated the chitin-dominated molecular mechanism of Cr(VI) biosorption by Aspergillus niger spores (AS) through comprehensive characterization and mechanistic analysis. Ion chromatography and gas chromatography–mass spectrometry revealed that AS comprises 91.7 % polysaccharides, with chitin presence confirmed via D-glucosamine hydrochloride (13.2 %), establishing the molecular foundation for metal binding. The echinulate morphology provides abundant contact sites, while the chitin-rich composition creates multifunctional binding sites including amide groups from chitin, hydroxyl groups from glucans, and carboxyl groups from proteins. Batch adsorption experiments demonstrated exceptional performance with a maximum adsorption capacity of 106.29 mg g −1 at pH 2.0, following pseudo-second-order kinetics that confirmed chemisorption as the predominant mechanism. DFT calculations validated chitin's dominant role, showing strong binding affinity with a binding energy of 2.47 eV through coordination interactions. Density functional theory calculations validated chitin's dominant role with a binding energy of 2.47 eV, while Fukui function analysis precisely localized reactive sites to amino and hydroxyl functional groups. Based on comprehensive experimental and theoretical evidence, a chitin-dominated three-stage molecular mechanism was proposed: pH-dependent electrostatic interactions facilitate initial contact, chitin mediates Cr(VI) reduction to less toxic Cr(III), and coordination complex formation ensures stable immobilization. This mechanistic understanding provides theoretical guidance for developing chitin-based functional materials and advancing sustainable heavy metal remediation strategies.
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LANGMUIR
·
2024
·
IF 3.7
Linlin Huang,Xuwen Zhang,Tingting Liu,Lin Wang,Lixin Li,Da Li,Tao Sheng,Zilong Dong,Xinyue Zhao
A coal tar pitch-based porous carbon adsorbent (CPA) was synthesized through a straightforward method involving the heating of a mixture of KOH and coal tar pitch (CTP). This CPA exhibited a high surface area of 1811.2 m2 g–1 and a large pore volume of 0.94 cm3 g–1 when prepared with a CTP to KOH mass ratio of 1:4 at 800 °C. Parameters such as the heating temperature and activator dose were optimized to enhance the adsorption efficiency. The prepared CPA was extensively characterized by SEM, XRD, FTIR, and BET measurements. Notably, CPA presented a distinct adsorption performance for Orange G (OG), achieving a maximum adsorption capability of 449.7 mg g–1. Kinetic studies indicated that the adsorption process followed the pseudo-second-order model, while the adsorption isotherm data demonstrated that both chemical and physical interactions favored OG adsorption. Thermodynamic analysis revealed that the adsorption of OG on CPA was spontaneous and exothermic and increased the entropy. Density functional theory (DFT) calculations provided insights into the adsorption mechanism, highlighting electrostatic interactions, hydrogen bonds, and π–π interactions as the dominant processes governing OG adsorption onto the adsorbent.
研究领域:
材料科学
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环境科学
·
化学工程
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MINERALS ENGINEERING
·
2024
·
IF 4.9
Kangjing Wu,Yuxi Lu,Shuai Wang,Xin Ma,Hong Zhong
The weak collection ability of conventional benzohydroxamic acid (BHA) impedes its widespread application in the direct flotation of copper oxide minerals. Conversely, octyl hydroxamic acid (OHA) with enhanced hydrophobicity demonstrated superior collecting ability while exhibiting weak selectivity in malachite flotation. In order to achieve a balance between collecting ability and selectivity, we synthesized a novel N -cyclohexyl- N -hydroxyacetamide collector (ECHA) that featured similar structure of hydroxamate compounds and improved selectivity for the direct flotation of malachite. The bench-scale flotation results demonstrated that ECHA exhibited stronger collecting ability and excellent selectivity, 14.66% and 15.17% of copper recoveries increased than sodium butyl xanthate (SBX) and BHA, respectively. Contact angle tests, Zeta potential tests and solution chemistry analysis revealed that the interaction intensity of ECHA with malachite was significantly stronger than that of calcite and quartz. FTIR and XPS analysis showed that the reaction sites of ECHA were primarily located on the [–N(OH)CO–] group, suggesting possible chemisorption on the malachite surface. Additionally, DFT calculations indicated that the ECHA anion could potentially form a five-membered structure chelate complex with a Cu atom on the malachite surface through its [–N(OH)CO–] functional group. ECHA proved to be promising as an attractive collector in the direct flotation of malachite.
研究领域:
矿物加工工程
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化学工程
·
理论计算
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INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2022
·
IF 4.326
Qing Sun,Hang Chen,Jianguo Yu
Lithium has been a high-demand element with the rapid development of lithium-ion batteries. The recovery of lithium from salt lake brine via solvent extraction is considered a promising technique. In this study, the solvent extraction process in the tributyl phosphate (TBP)–FeCl3/brine system was investigated. The order of metal ions competitively combining with TBP–FeCl3 was Li+ > Na+ > K+ > Mg2+, and the compositions of main cationic extraction complexes were Li(TBP)2(H2O)2+, Na(TBP)2(H2O)4+, K(TBP)2(H2O)4+, and Mg(TBP)2(H2O)42+, respectively. The energy decomposition analysis showed that the electrostatics was the major interaction between the metal ions and the solvent (TBP and water). Compared with water, TBP bound more competitively with the metal ions. The calculated species distribution results showed that the ferric ion reacted with the chloride ion to form FeCl2+, FeCl3, and FeCl4– in high Cl– concentration brine. Co-extractant FeCl3 was found to exist in the organic phase in the form of FeCl4– upon comparing the experimental and simulated spectra. Furthermore, the length of the Fe–Cl bond increased and the charge on the iron element was distracted when the FeCln3–n complexes coordinated with the water molecules. This indicated that FeCl4– was more stable in the TBP solvent environment and it can be extracted from the aqueous phase. The results help us understand the extraction mechanism in essence and develop a high-efficiency extraction solvent for industrial lithium recovery.
研究领域:
化学工程
·
材料科学
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FUEL
·
2019
·
IF 5.128
Shu Yang,Kang Liu,Min Liu,Xu Yan,Cao Liu,Minneng Wen,Hui Liu,Liyuan Chai
Copper sulfate (CuSO 4 ) is a ubiquitous component in natural minerals and industrial dusts. However, CuSO 4 has been believed usually that it has adverse effect on elemental mercury (Hg 0 ) removal from flue gas. Here, we offered a new insight into the effect of crystal water in copper sulfate on Hg 0 catalytic oxidation. The structure evolution of copper sulfate by density functional theory (DFT) calculation revealed anhydrous CuSO 4 crystal contributing to a better HCl adsorption which provided a precondition for Hg 0 oxidation. Experimental results about the catalytic activity sequence of CuSO 4 > CuSO 4 ·H 2 O > CuSO 4 ·5H 2 O with HCl confirmed the negative effect of crystal water on Hg 0 catalytic oxidation. To realize industrial application, supported catalysts CuSO 4 /α-Al 2 O 3 synthesized by wet impregnation method was employed for elemental mercury (Hg 0 ) oxidation and the results exhibited excellent performance in Hg 0 oxidation under 250 °C–400 °C. The Hg 0 conversion efficiency was above 97% in the presence of 2 ppm HCl + 6% O 2 at 300 °C. Combining computational and X-ray photoelectron spectroscopy (XPS) analyses together, Cu atoms exposure on the surface of anhydrous CuSO 4 were the critical active sites for Hg 0 oxidation and the reaction obeyed the Eley–Rideal mechanism.
研究领域:
环境科学
·
化学工程
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CHEMICAL ENGINEERING JOURNAL
·
2019
·
IF 8.355
Feilong Dong,Cong Li,Xingmao Ma,Qiufeng Lin,Guilin He,Shipeng Chu
Estriol (E3) is a potent intracellular estrogen and endocrine disruptor that has been frequently detected in surface water in recent years. We investigated the degradation kinetics of E3 during chlorination in a pilot-scale water distribution system (WDS), and found that its degradation followed second-order kinetics. Higher concentrations of bromide and neutral acids promoted the degradation of E3. In addition, the degradation of E3 was higher at higher water velocity in WDS. This study further compared the degradation of E3 in different pipe materials and the results indicated that the degradation of E3 was most efficient in stainless-steel pipe, followed by the polyethylene pipe and then ductile iron pipe. To gain more insights into the mechanisms of E3 degradation, intermediate products from E3 degradation were analyzed. Five intermediates were identified, and a possible pathway was proposed by combining the experimental observations with the density functional theory (DFT) calculation. Four types of disinfection byproducts (DBPs) in ductile iron pipe were detected from E3 degradation during chlorination, confirming that DBPs are generated by E3 during the free chlorine oxidation, which pose a greater safety threat to drinking water.
研究领域:
环境科学
·
生物学
·
化学工程
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CHEMOSPHERE
·
2019
·
IF 5.108
Yunbo Liu,Yunlan Peng,Baohua An,Laicai Li,Yong Liu
In order to investigate the adsorption behaviors of sulfonamides onto hydroxylated multi - walled carbon nanotubes (CNTs) with a porous structure and large specific surface area, six typical sulfonamides including sulfanilamide (SAM), sulfamerazine (SMR), sulfadimethoxine (SMX), sulfadiazine (SDZ), sulfamethazine (SMT) and sulfametoxydiazine (SMD) were selected to be adsorbed respectively on CNTs, and in the same time the structural parameters of the six sulfonamides molecules were calculated according to the density functional theory (DFT). Based upon above mentioned experiments and the structural parameters, the quantitative correlation between the structural parameters of sulfonamides molecules and their adsorption affinity (e.g. adsorption capacity and adsorption rate constant) onto CNTs was established, respectively. The adsorption data of sulfonamides fitted well with the pseudo - second - order kinetic model and the Langmuir isotherm model. The order of both pseudo - second - order kinetic constant and maximum adsorption capacity of the six sulfonamides were SAM < SMR < SMX < SDZ < SMT < SMD. The frontier molecular orbital energy (E HOMO ) and dipole moment (μ) could be used as indicators for the adsorption affinity of sulfonamides onto CNTs. Accordingly, the possible adsorption mechanism was proposed.
研究领域:
环境科学
·
化学
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BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
·
2023
·
IF 3.1
Mingguo Peng,Yicui Wang,Chunge Wu,Xuewen Cai,Yao Wu,Erdeng Du,Lu Zheng,Jiajun Fu
The environmental and health risks associated with sulfonamide antibiotics (SAs) are receiving increasing attention. Through multi-spectroscopy, density functional theory (DFT), and molecular docking , this study investigated the interaction features and mechanisms between six representative SAs and human serum albumin (HSA). Multi-spectroscopy analysis showed that the six SAs had significant binding capabilities with HSA. The order of binding constants at 298 K was as follows: sulfadoxine (SDX): 7.18 × 10 5 L mol −1 > sulfamethizole (SMT): 6.28 × 10 5 L mol −1 > sulfamerazine (SMR): 2.70 × 10 4 L mol −1 > sulfamonomethoxine (SMM): 2.54 × 10 4 L mol −1 > sulfamethazine (SMZ): 3.06 × 10 4 L mol −1 > sulfadimethoxine (SDM): 2.50 × 10 4 L mol −1 . During the molecular docking process of the six SAs with HSA, the binding affinity range is from −7.4 kcal mol −1 to −8.6 kcal mol −1 . Notably, the docking result of HSA-SDX reached the maximum of −8.6 kcal mol −1 , indicating that SDX may possess the highest binding capacity to HSA. HSA-SDX binding, identified as a static quenching and exothermic process, is primarily driven by hydrogen bonds (H bonds) or van der Waals (vdW) interactions. The quenching processes of SMR/SMZ/SMM/SDX/SMT to HSA are a combination of dynamic and static quenching, indicating an endothermic reaction. Hydrophobic interactions are primarily accountable for SMR/SMZ/SMM/SDX/SMT and HSA binding. Competition binding results revealed that the primary HSA-SAs binding sites are in the subdomain IB of the HAS structure, consistent with the results of molecule docking. The correlation analysis based on DFT calculations revealed an inherent relationship between the structural chemical features of SAs and the binding performance of HSA-SAs. The dual descriptor (DD) and the electrophilic Fukui function were found to have a significant relationship (0.71 and −0.71, respectively) with the binding constants of HSA-SAs, predicting the binding performance of SAs and HSA. These insights have substantial scientific value for evaluating the environmental risks of SAs as well as understanding their impact on biological life activities.
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
·
2023
·Vol. 25
·期 37
·25116-25121
·
IF 3.3
Min Kou,Young-Ho Oh,Sungyul Lee,Xianglei Kong
We present the origin of the observed differentiation of lactose and lactulose achieved by complexation with sodiated L-arginine (ArgNa+). We find that the infrared multiphoton dissociation (IRMPD) bands in 3600–3650 and >3650 cm−1 regimes for gas phase lactose and lactulose, respectively, vanish when forming host–guest complexes with ArgNa+. We interpret these differences in the IRMPD spectra by scrutinizing the interactions between the functional groups (guanidium, –CO2−Na+) in ArgNa+ and –OHs in lactose/lactulose. Our calculated structures and infrared spectra of lactose/ArgNa+ and lactulose/ArgNa+ host–guest pairs indicate that the functional groups interact with the low- and high-frequency –OH stretch modes of lactose and lactulose, respectively, in the 3600–3720 cm−1 window.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2023
·
IF 8.6
Weibao Liu,Ying Yang,Yunhe Li,Yuerong Zhou,Ce Wang,Yingtang Zhou,Jiangwei Shang,Xiuwen Cheng
The preparation of sulfate-based advanced oxidation catalysts is usually both complex and expensive. In this study, natural manganese sand enriched with oxygen vacancies was prepared by NaBH 4 reduction of natural manganese sand for activating peroxymonosulfate (PMS) to remove carbamazepine (CBZ). 70% of carbamazepine was degraded at 120 min when natural manganese sand enriched with oxygen vacancies and PMS were dosed at 0.4 g/L and 0.3 g/L respectively, and the reaction rate constant of the natural manganese sand system with rich oxygen vacancies was 7 times that of the common system. The mineralization of total organic carbon (TOC) reached 41.9%. Combined EPR and radical quenching assays revealed that degradation of pollutants relied on the involvement of free radicals and non-free radicals, in which singlet oxygen was dominant. The XPS results showed that the redox cycles of Fe 3+ /Fe 2+ and Mn 4+ /Mn 3+ /Mn 2+ promoted the generation of free radicals. Density functional theory results also showed that the energy required for PMS to adsorb on natural manganese sand with many oxygen vacancies was decreased, and the O O bond was elongated, which was beneficial to the catalytic reaction. According to LC-MS and Fukui function, the degradation route of CBZ was predicted, and the toxicity of the breakdown products was calculated. The research provides a reference for introducing oxygen vacancies in natural catalysts to improve degradation performance for “green (source) to green (application)”.
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