JOURNAL OF MOLECULAR STRUCTURE
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2021
·
IF 3.196
Kehui Hu,Mai Ouyang,Qianwen Jiang,Huiwen Zhang,Mengke Kong,Guowei Wang,Linghua Zhuang
The micellization characteristics of nonionic surfactant (Triton TX-100, p-octyl polyethylene glycol phenyl ether) and two anionic surface active ionic liquids (SAILs) were investigated by surface tension measurements, steady state fluorescence tests, dynamic light scattering (DLS), H Nuclear magnetic resonance, and density functional theory (DFT) calculations. The anionic SAILs were 1-ethoxycarbonyl-3-methylimidazolium dodecyl sulfate ([E tmim ][C 12 H 25 SO 4 ]) and 1-ethoxycarbonyl-3-butylimidazolium dodecyl sulfate ([E tbim ][C 12 H 25 SO 4 ]). CMC mix values of SAIL/TX-100 mixtures were between CMC values of individual surfactants, and decreased with the increase of the molar fraction of TX-100. The negative β values (interaction parameter) of SAIL/TX-100 mixtures indicated good synergistic effect amid SAIL/TX-100 mixtures. [Etbim][C 12 H 25 SO 4 ] showed stronger attractive interactions than [Etmim][C 12 H 25 SO 4 ] during SAIL/TX-100 micellization. The mixed micelles contained a larger molar fraction of TX-100 over the entire range of composition. At same molar fraction of TX-100, X 1 values of [Etbim][C 12 H 25 SO 4 ]/TX-100 mixtures were lower than those of [Etmim][C 12 H 25 SO 4 ]/TX-100 mixtures. With addition of SAIL, the particle sizes of SAIL/TX-100 micelles decreased. With the increase of SAIL concentrations, the particle sizes of SAIL/TX-100 micelles decreased. In presence of SAILs ([E tmim ][C 12 H 25 SO 4 ] or [Etbim][C 12 H 25 SO 4 ]), all protons of TX-100 moved downfield. The chemical shifts of protons in [Etmim][C 12 H 25 SO 4 ] or [Etbim][C 12 H 25 SO 4 ] slightly moved upfield. DFT simulations demonstrated the presence of hydrogen bonds between the imidazolium cation of SAILs and EO chain of TX-100, and between sulfate anion group(-SO 4 -) of SAILs and hydrogen atoms in TX-100. The information will shed light on the rapid screening of novel anionic SAIL/surfactant mixtures for practical applications.
研究领域:
化学
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材料科学
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INORGANIC CHEMISTRY COMMUNICATIONS
·
2026
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IF 5.9
Xingyu Zhang,Runyang Liu,Xiaoling Cheng,Bo Chen,Fanchao Xu,Yulai Wang,Jianjun Lian,Qiaoping Kong
Fluoride-containing wastewater has posed severe threats to the ecological environment and human health. Current mainstream treatment technologies still suffer from difficulties in the deep purification of low-concentration fluoride, poor adaptability to complex actual wastewater, and high treatment costs. Therefore, the development of environmentally friendly and cost-effective functional materials is a critical approach to achieve efficient treatment of such wastewater. This study addresses this need by synthesizing a lanthanum-based metal-organic framework (La-MOF) adsorbent through hydrothermal method by using terephthalic acid derived from waste polyethylene terephthalate (PET) plastics as organic ligand. The synthesized La-MOF exhibited stable fluoride ions removal performance across a wide pH range, achieving 90% removal efficiency and maximum adsorption capacity of 52.0 mg/g at optimal pH 4. The adsorption process of fluoride ions by La-MOF was accurately represented by the Langmuir isotherm model, and the kinetics obeyed the pseudo-second-order kinetic model. Thermodynamic analysis revealed that elevated temperatures were conducive to the adsorption of fluoride ions. Competitive ion experiments show that PO 4 3− , HCO 3 − , ciprofloxacin, and tetracycline have a certain impact on the removal of fluoride ions when their concentrations exceed 20 mg/L. Besides, ion exchange, electrostatic attraction, and coordination are the primary mechanisms for fluoride removal. Life cycle assessment shows that using PET as a synthetic material for La-MOF reduces the environmental footprint of waste plastics and also lowers the cost of synthetic materials. Fixed-bed column dynamic tests with real wastewater demonstrated that La-MOF maintained good treatment efficiency over five cycles. The results indicate that the La-MOF not only exhibits excellent removal performance toward low-concentration fluoride, but also achieves the synergistic treatment goal of “treating waste with waste”, demonstrating a very broad application prospect.
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Food and Bioprocess Technology
·
2026
·Vol. 19
·期 3
·152
·
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
·
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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CHEMOSPHERE
·
2023
·
IF 8.8
Kai Wang,Xiaojiao Yu,Zongbin Liu,Ting Zhang,Yao Ma,Jinfen Niu,Binhua Yao
Constructed heterojunction has been considered an efficient strategy to enhance the migration and transfer of photoinduced charge carriers. Herein, a Z-scheme Cu 2 O/BiOBr heterojunction with 0D/2D structure was fabricated by microwave hydrothermal method. It was found that the optimal composites photocatalyst showed excellent activity for sulfamethoxazole (SMZ) illumination, and the removal rate reached 90.7%, which was higher than pristine Cu 2 O (53.0%) and BiOBr (60.0%). Subsequently, the operational parameters such as catalyst dosage, concentrations of pollutants, and pH of solution were investigated. According to the ultraviolet–visible diffuse reflectance spectroscopy (UV–Vis DRs), Mott-Schottky curve, and density functional theory (DFT) analysis, the Z-scheme degradation mechanism of Cu 2 O/BiOBr heterostructure was proposed. Among them, the interface structure of 0-dimensions/2-dimensions (0D/2D) can significantly increase the number of heterojunctions in the composite catalyst, and Z-scheme heterostructures can accelerate the generation and migration of photoinduced charge carriers, which has a facilitation effect on improving the decomposition activity of the photocatalyst. Moreover, three possible pathways for SMZ degradation were inferred. This study provides a promising strategy for constructing novel heterojunctions with high photocatalytic performance.
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PubMed
高影响因子
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
·
2023
·Vol. 25
·期 37
·25581-25593
·
IF 3.3
Yilin Zhang,Sen Li,Xianliang Qiao,Qingxin Guan,Wei Li
Cu-based catalysts are a promising alternative to toxic mercury catalysts for acetylene hydrochlorination, but their effectiveness is limited due to the poor dispersion and deactivation caused by reduction, agglomeration, and carbon deposition. In this study, the activity and stability of carbon-supported CuCl2 catalysts were largely improved by introducing N-heterocyclic ketones. Remarkably, N-methyl-2-pyridone (NM2P) coordinated Cu-based catalysts exhibited over 95% acetylene conversion with better stability under the reaction conditions of T = 180 °C, GHSV (C2H2) of 80 h−1, and VHCl/VC2H2 = 1.2. The combined results of characterization and exhaustive density functional theory (DFT) calculations revealed that the O–Cu coordination between the NM2P ligand and Cu cation strengthened the combination of reactants and Cu active sites, lowering the key reaction energy barrier, thereby leading to high activity. Meanwhile, the addition of the NM2P ligand significantly inhibited the reduction of Cu2+ to Cu+/Cu0, avoiding the formation of CuCl aggregates and the coking caused by Cu0, enhancing the catalytic stability. Overall, our study provides important insights into the design and optimization of Cu-based catalysts for acetylene hydrochlorination.
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PubMed
高影响因子
Journal of Water Process Engineering
·
2023
·
IF 7
Fan Zhou,Lin Gao,Shunyan Cui,Jing Tian,Tong Wang,Guiyin Li,Zhongmin Wang,Chaoke Qin,Dahong Lin,Weijiang Gan,Zhaojin Ran
Cadmium (Cd (II)) pollution in water and soil is a global problem that poses a serious threat to both human health and the ecological balance of the environment. Therefore, the development of efficient and environmentally friendly bio-adsorbent materials is the key to remediating Cd (II) pollution. Herein, a magnetic persimmon tannins composites bio-adsorbent (Fe 3 O 4 /PT, MPT) which is decorated with iron oxide has been successfully prepared by the crosslinking method for investigating its adsorption potential and mechanisms of Cd (II) in aqueous solution. The maximum Cd (II) adsorption capacity of MPT adsorbent is 73.33 mg/g. Further, the adsorption kinetic and isotherm are in line with the pseudo-second-order model and Freundlich equilibrium isotherm model. The thermodynamic study showed that the adsorption process is exothermic and spontaneous. Especially, the density functional theory calculations of geometric configuration and isosurface diagram both confirm the interaction mechanisms between MPT and Cd (II) including chelation reactions and electrostatic interactions, which are consistent with experiment results. All these results indicate that MPT bio-adsorbent can be used as an efficient, environmentally friendly and low-cost bio-adsorbent for the removal of Cd (II) contaminants from aqueous solution.
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Surfaces and Interfaces
·
2023
·
IF 6.2
Lei Zhou,Xiangyu Xi,Haidong Li,Han Song,Qiong Mei,Yuankun Yang,Shu Chen,Qunwei Dai,Faqin Dong
Vanadium contamination has gained increasing attention around the world and it is urgent to develop feasible approach to tackle this growing pollution (e.g., vanadate). Herein, density functional theory (DFT) calculations combined with batch experiments were used to systematically evaluate the capacity of Mg(OH) 2 to adsorb vanadate , by investigating the impacts of different exposed facet and surface OH defect on the structure configurations, adsorption energy and the efficiency of vanadate adsorption. DFT calculations suggested that although the capacity of vanadate adsorption on the facets of Mg(OH) 2 would be obviously influenced by the formation of various coordination complex (e.g., monodentate, bidentate and tridentate) on each facet, the capacity for these facets of Mg(OH) 2 towards vanadate adsorption followed the order: (100) > (001). Moreover, such a vanadate adsorption was further enhanced by the presence of surface OH defect, owing to altered densities of states (DOS) of the adsorption site. Batch experiments verified the defect-rich Mg(OH) 2 was favorable to adsorb vanadate, and both (001) and (100) facet play the great roles. This molecular-level understanding of the facet-dependent and defect-enhanced adsorption behavior of Mg(OH) 2 toward vanadate provides a useful insight into designing and applying effective adsorbents for the removal of heavy metal oxyanions.
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JOURNAL OF MOLECULAR STRUCTURE
·
2023
·
IF 3.8
Xian He,Menghao Chen,Jiangbo Lv,Hang Xiao,Hao Wu,Rongtao Zhou,Jianghuai Hu,Ke Zeng,Gang Yang
Aromatic nitriles play an important role in the preparation of high-performance polymers. In order to guide the rational design of new molecules, it is necessary to carry out systematic theoretical research on molecular structures. This article takes a new type of aromatic nitriles, pyrazine-2,3-dicarbonitrile (PQ) and its control group 1,4-dicyanobenzene (PN) as examples to conduct systematic theoretical research on their chemical environments using DFT calculation with experimental verification. Results show that the electronic effect of pyrazine withdraws the electron form cyano to pyrazine, which makes the cyano carbon more exposed and prone to nucleophilic reaction. This electronic deffect also causes the π-electron delocalization from cyano nitrogen to pyrazine, and results in a lower polarity of the cyano and an anomalous law for the 13 C NMR shift of cyano carbon. In addition, pyrazine changes the stacking mechanism of PQ to be dominated by electrostatic force rather than commonly observed dispersion force-dominant π-π stacking in PN. This research method provides important guidance for the design of new crosslinkable aromatic nitrile and help to deepen our understanding of their structure-property relationship.
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MICROPOROUS AND MESOPOROUS MATERIALS
·
2022
·
IF 5.876
Yaoyao Zhang,Luca Magagnin,Kangze Yuan,Zhengwen Wei,Xishe Wu,Zhenyi Jiang,Wei Wang
Mesoporous amino functionalized silica aerogels (MASA-X) with high adsorption capacity were prepared at ambient pressure conditions for removal of Pb (II) ions from water. Supported by SEM images and FTIR spectra, the presence of –NH 2 groups and porous structures on the surface of MASA-X were demonstrated, which played a critical role in promoting the interfacial adsorption process . The adsorption isotherm fitted well by Langmuir model, indicating that the adsorption occurred on a homogeneous surface and the maximum adsorption capacity of MASA-1, MASA-2, MASA-3, MASA-4 were 444.4 mg/g, 628.93 mg/g, 549.45 mg/g and 286.53 mg/g, respectively, and MASA-2 demonstrated optimal adsorption performance. The kinetic data showed good correlation coefficient with the pseudo-second order kinetic model, and the adsorption equilibrium of MASA-1, MASA-2, MASA-3, MASA-4 were reached in 120 min, 60 min, 20 min and 20 min, respectively. And raising temperature facilitated the adsorption of Pb (II) as it was a spontaneous and endothermic process. It was noteworthy that MASA-2 showed satisfactory reusability after eight adsorption-desorption cycles. FTIR, XPS coupled with Density Functional Theory (DFT) calculation revealed that the involvement of monodentate N atoms in the coordination with Pb (II) on adsorption of Pb (II) by MASA-2. The environmental impact of the MASA-2 preparation process was calculated through Life Cycle Assessment (LCA) and by analyzing the contribution of each material in the production of MASA-2, a more environmentally friendly and effective production strategy has been finally proposed, which could facilitate the promotion of MASA-X adsorbents in the heavy metal contaminated water market.
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
·
2022
·
IF 7.139
Run Zhang,Youling Hou,Gangqiang Fan,Dejun Huang,Xiaoming Ding,Jie Dang
The utilization of titanium-bearing blast furnace slag (TBFS) has been widely concerned, which is mainly related to the recovery of titanium resources. In order to realize the efficient and clean recovery of titanium resource, the main titanium-bearing phases (CaTiO 3 , MgTiO 3 and Mg 2 TiO 4 ) in TBFS with high content of MgO were investigated in CH 4 –H 2 system in this work. Thermodynamic calculation indicated that CaTiO 3 , MgTiO 3 and MgTi 2 O 4 could be ultimately reduced to TiC x O y at 1300 °C, 1200 °C and 1200 °C respectively. The reduction experiments were carried out in flowing CH 4 –H 2 , which considered the influences of time, temperature and addition, the results of which showed that the optimal reduction temperatures of CaTiO 3 and MgTiO 3 were 1400 °C and 1200 °C respectively. DFT calculation results also confirmed that MgTiO 3 had stronger CH 4 adsorption capacity than CaTiO 3 and Mg 2 TiO 4 . However, Mg 2 TiO 4 could not be reduced completely even at 1450 °C, because excessive MgO in the reduced products prevented further reaction in kinetics. Both increasing temperature and adding iron oxides contributed to the reduction kinetics . The results suggested that the appropriate increase of the proportion of MgO in TBFS was beneficial to titanium extraction. This work provides a way to develop new process to extract titanium from TBFS, especially the slag with high MgO.
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Molecular Catalysis
·
2021
·
IF 5.062
Yanyan Guo,Yichun Dong,Zhigang Lei,Zhixue Liu,Jiqin Zhu
The catalytic performance of Pd-N/Silicon Dioxide/Cordierite (Pd-N/SD/C) ( N = Ga and Ag) bimetallic monolithic catalysts for 2-ethylanthraquinone (eAQ) hydrogenation was investigated. Catalyst characterization by HRTEM, XPS, and TPR reveal that Pd-Ga/SD/C can form an alloy structure to produce significant synergetic effects. Moreover, the use of different Pd/Ga mass ratio in catalysts reveals that when the mass ratio of Pd and Ga/Ag = 2:1, Pd-Ga/SD/C obtains the highest yield of H 2 O 2 and selectivity toward active quinones, which can reach 7.4 g L −1 and 90%. Moreover, to have a deep understanding of the eAQ-PdN(1 1 1) or eAQ-Pd(1 1 1) interaction mechanism, the calculation of eAQ adsorption on Pd-N/SD/C catalysts surface was performed by density functional theory (DFT). It is shown that the higher catalytic activity over Pd-Ga/SD/C is due to the stronger carbonyl group of eAQ adsorption on Pd 3 Ga 1 (1 1 1).
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