JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Song Zou,Guichun He,Xinyang Yu,Hong Zhong
Three novel dithiocarbamate surfactants including 2-hydroxypropyl diethyldithiocarbamate (HPD-2), 3-hydroxypropyl diethyldithiocarbamate (HPD-3), and 2-(2-hydroxyethoxy)ethyl diethyldithiocarbamate (HED-2) were prepared and characterized by FTIR, 1 H/ 13 C NMR and HRMS. They were first employed as collectors to float chalcopyrite. DFT calculations were performed to anticipate the structure–reactivity of the novel dithiocarbamates, revealing that the reaction sites were primarily distributed in C S and OH groups. Compared with HPD-2 and HPD-3, HED-2 possessed a higher chemical reactivity owing to the C-O-C group. Microflotation results indicated that the collecting ability of the three dithiocarbamate collectors towards chalcopyrite followed as HPD-3 > HED-2 > HPD-2. FTIR and XPS demonstrated that HED-2 chemisorbed onto the surface of chalcopyrite through newly generated Cu S and Cu O bonds.
研究领域:
矿物加工工程
·
理论化学
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产品关联
DOI
高影响因子
JOURNAL OF ALLOYS AND COMPOUNDS
·
2024
·
IF 5.8
Zhiqi Zhang,Zhong Tao,Yi Zhang,Lei Wu,Zhiman Zhao,Haixiang Xu
Phosphogypsum (PG), a solid waste produced from the wet process of phosphoric acid production, primarily contains impurities such as phosphates. Understanding how phosphates exist is crucial for the purification and resource utilization of PG. This study employs Energy Dispersive X-ray Spectroscopy (EDS), Fourier Transform Infrared Spectrometer (FTIR), X-ray diffraction (XRD), and Density Functional Theory (DFT) simulations to investigate the forms of phosphates within the CaSO 4 · 2 H 2 O lattice. The research findings reveal that the density of phosphorus (P) increases in regions where the density of sulfur (S) decreases. Higher phosphorus doping enhances the interplanar spacing and unit cell volume of CaSO 4 · 2 H 2 O crystals. Upon comparison, it is evident that the energy required for HPO 4 2- substitution of SO 4 2- is the lowest, suggesting that phosphates are most likely to enter the CaSO 4 · 2 H 2 O lattice in the form of HPO 4 2- . Furthermore, HPO 4 2- substitution in CaSO 4 · 2 H 2 O is likely localized, with no inclination towards intralayer substitution. In instances where phosphate replaces SO 4 2- , the electronic distribution near phosphorus atoms mirrors that of sulfur atoms. This study provides a comprehensive, atomic-level elucidation of the presence of phosphates in gypsum, significantly contributing to the rational utilization of solid waste.
研究领域:
材料科学
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化学工程
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环境科学
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产品关联
DOI
高影响因子
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
·
2026
·
IF 1.7
Lai Qifeng,Gao Zhi,He Feiqiang,Zhong Xing,Li Zhuyao,Dai Ying
Two novel open-chain polyether ligands, BPht-14 and BPPT-14, were synthesized through nucleophilic substitution reactions and characterized by FT-IR and 1 H NMR. Liquid–liquid extraction experiments revealed that BPPT-14 exhibited higher Sr 2+ extraction efficiency than BPht-14, reaching equilibrium within 60 min at pH 5.5. Thermodynamic and kinetic analyses confirmed a spontaneous, exothermic, and chemically controlled process. DFT calculations combined with AIM, Mayer bond order, IGMH, and IRI analyses demonstrated that BPPT-14 possesses stronger coordination ability and greater structural stability due to its hydrophobic side chain and favorable electronic structure.
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DOI
高影响因子
INORGANICA CHIMICA ACTA
·
2026
·
IF 3.3
Munaza Shams,Hafeez Ur Rehman,Heba Y. Zahran,A.F. Abd El-Rehim,Amna Parveen,Zeesham Abbas
Multifunctional 2,6-diaminoanthraquinone (2,6-DAAQ) is a derivative of anthraquinone, which is used in medicinal and green chemistry. It is an efficient precursor in the synthesis of various bioactive molecules, and it has great antioxidant and antitumor activity. The high photostability of 2,6-DAAQ makes the use of 2,6-DAAQ effective in photo-oxidation reactions as a photocatalyst. Besides, its solubility in other solvents and strong fluorescence properties may make it a good research subject for photophysical and photochemical studies. In the present investigation, 2,6-DAAQ has been comprehensively investigated by means of computational study using density functional theory (DFT), which is implemented in Gaussian 09 W. Other valuable attributes of the molecule, like optimal geometrical structures, thermodynamic values, UV–Visible and IR spectra, and molecular orbital configurations, were studied systematically. The HOMO–LUMO gap energy was properly estimated, and this provided data on the electronic transitions. In addition, an electrostatic potential (ESP) map was also calculated to identify reactive sites and establish chemical reactivity. The findings give a detailed understanding of the electronic, optical, and reactivity of 2,6-DAAQ, which can be used in synthesis, photocatalysis, and biomaterials.
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DOI
高影响因子
Molecular Catalysis
·
2025
·
IF 4.9
Xiao Chu,Chen Chen,Ying Liang,Yuliang Chen,Yuliang Wu,Yijiang Liu,Rui Meng,Wenmin Wang,Weiwei Huang,Fei Yang,Xuesong Yi,Jun Cheng
The massive emission of dye wastewater has caused significant environmental problems. In this study, zinc-doped titanium dioxide loaded on biochar was synthesized by a simple solvothermal method to investigate its ability of degradation for dyes in photocatalytic process. The discussion focused on the impact of unactivated, acid-activated, and alkali-activated biochar on the properties of composites. Additionally, the composite catalysts underwent comprehensive physical and chemical characterization. The results showed that the particle size of Zn-TiO 2 OHAC increased significantly, which improved the sedimentation performance. Zn-TiO 2 OHAC demonstrated exceptional photocatalytic efficiency in the degradation of various pollutants such as Rhodamine B, Congo Red, Methyl Orange, and Methylene Blue. The better performance of the alkali-treated biochar-loaded composite catalysts was attributed to the fact that the alkali-treated biochar changed the electronic structure of the loaded materials and contained more carbon-oxygen functional groups, which was favorable for the separation of electrons and holes.
研究领域:
环境科学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF PHYSICAL CHEMISTRY A
·
2017
·
IF 2.847
Yaming Fan,Yuqun Zhuo,Zhenwu Zhu,Wen Du,Liangliang Li
Zerovalent Se (Se atom and small Se2 molecule) adsorption mechanisms on a CaO surface were studied by both density functional theory (DFT) calculations and adsorption experiments. Nonvalent Se adsorption on the CaO(001) surface was simulated using a slab model. The adsorption energy, adsorption structure, electron density clouds, and electron properties were calculated. Different Se surface coverages were investigated to elucidate the adsorption process. In the experiments, the Se adsorption products were prepared in a U-shaped quartz reactor at 300 °C. The properties were investigated by X-ray photoelectron spectroscopy (XPS), inductively coupled plasma atomic emission spectroscopy (ICP-AES), field emission scanning electron microscopy/energy dispersive X-ray spectroscopy (FE-SEM/EDS), and X-ray diffraction (XRD), respectively. The experimental results match up with the DFT results, which reveal fundamental monochemisorption mechanisms of zerovalent Se on the CaO surface.
研究领域:
表面科学
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环境化学
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计算材料科学
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吸附机理
·
密度泛函理论（DFT）
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DOI
高影响因子
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
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2020
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IF 3.306
Ting-ting Cao,Tie-fu Xu,Feng-xia Deng,Wei-wei Qiao,Chong-wei Cui
Phenolic pollutants (PPs) are regarded as hazardous pollutants, posing severe threats to humans. In this study, a vacuum ultraviolet (VUV) lamp was used to decay PPs with different functional groups, including phenol, paradioxybenzene (PDB), and p-nitrophenol (PNP). Results showed the removal rate for phenol, PDB, and PNP reached 99.78 %, 97.78 %, and 80.73 % within 60 min. Density functional theory (DFT) involving in quantum chemical descriptors (QCD), frontier molecular orbitals (FMO), thermochemical properties, and the Gibbs free energy was applied to reveal the reactivity and mechanism between ·OH and PPs with various functional groups. Results confirmed that PDB and phenol with the electron-donating group exhibited favorable reactivity, while PNP with an electron-withdrawing group presented a lower one. Furthermore, the oxidation mechanism between PPs and ·OH in the VUV system was also deeply investigated, mainly following four steps: photo-excitation, ·OH substitution, molecular rearrangement, and finally ring-opening. Among them, the required energy for the ring-opening was about 145 and 787-fold higher than that of ·OH substitution and molecular rearrangement. Results suggested that the formation of micro-fatty acids were the primary rate-controlling step.
研究领域:
环境科学
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化学
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产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2022
·
IF 9.136
Jinpeng Wang,Qingwen Zhang,Jinxiu Peng,Zhenlun Wei,Yubiao Li,Xiaoyong Wu
Solid waste used as a catalyst to treat wastewater is a feasible solution to achieve “waste treating waste”, but its treatment efficiency needs to be further improved. This study used waste copper tailings (CT) as a catalyst and hydroxylamine (HA) as an intensifier to construct a new type of persulfate-based advanced oxidation process (CT/HA/PS) to achieve continuous and efficient degradation of organic pollutants. The introduction of HA significantly increased the degradation efficiency of organic pollutants in wastewater. Besides, the presence of HA increased the TOC removal efficiency from 32.55% to 68.26%, and the cyclic degradation efficiency increased from 43.7% to 87.41%. Density functional theory (DFT) calculation and experiments together confirmed that HA not only enhanced the adsorption efficiency of CT and the utilization of PS, but also accelerated the Fe(III)/Fe(II) and Cu(II)/Cu(I) cycling on the CT surface, thereby generating more SO 4 - . XPS analysis suggested that the sulfides on CT surface also provided active sites for PS activation. More importantly, the concentration of metal elements leached from CT is negligible and will not cause secondary pollution. Therefore, this research not only proposes a new type of advanced oxidation process that efficiently degrading organic pollutants in wastewater, but also a new possible way of resource utilization and stabilization of tailings.
研究领域:
环境科学
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化学工程
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产品关联
DOI
高影响因子
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
·
2022
·Vol. 30
·期 5
·12813-12824
·
IF 5.19
Cao Ting-Ting,Cui Han,Zhou Dan-Dan,Ren Xin,Cui Chong-Wei
Bisphenol A (BPA) is regarded as a hazardous pollutant that exists widely in aquatic environments, posing a severe threat to human health. In this study, a vacuum ultraviolet (VUV) lamp emitting a hybrid of 254 nm and 185 nm light was used to degrade BPA. Results indicated that photolysis via 254 nm wavelength accounted for 24.93% for BPA decay, while indirect oxidation was responsible for 52.27% of decay. Results confirmed that the degradation of BPA under VUV illumination mainly occurred via photo-excited degradation and ·OH electrophilic addition reactions based on average local ionization energy (ALIE) calculation and density functional theory (DFT) calculations. Therefore, only light with a wavelength of 254 nm was able to induce the first three excited states of BPA, forming the electron transition type of n → π* from O atom to a single benzene ring and π → π* in the single benzene ring. Indirect oxidation by ·OH occurred as it preferentially attacked the C6 atom in BPA ring A. Moreover, the energy required for photo-excited degradation was about twofold than that of ·OH electrophilic addition reactions.
研究领域:
环境科学
·
化学
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产品关联
DOI
PubMed
高影响因子
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2023
·
IF 4.2
Qianqian Nie,Linfeng Liu,Jiayou Liu,Mingwei Shen,Xiaoxiang Huang,Zhongchao Tan,Hesheng Yu
Bi2Fe4O9/ZnIn2S4 (BFO/ZIS) composites are synthesized by using a facile impregnation method and tested for the photocatalytic degradation of xanthate for the first time. The effects of multiple parameters, including catalyst dosage and the pH value of solution, on xanthate photodegradation are investigated systematically. Furthermore, the photocatalytic mechanisms of BFO/ZIS are proposed based on various characterizations and density functional theory calculations. Results show that the degradation efficiency of 30BFO/ZIS is 98.25% during 90 min of visible light irradiation, which is 2.63 and 2.89 times higher than that of pure ZIS and BFO, respectively. This is mainly because the type II heterojunction formed between BFO and ZIS improves the separation of photogenerated carriers. Furthermore, the xanthate photodegradation efficiency of 30BFO/ZIS decreases slightly from 98.25 to 92.86% after four cycles, indicating its excellent durability and stability. Finally, the chemical oxygen demand (COD) removal efficiency of 30BFO/ZIS is up to 81.06%, exhibiting a high degree of mineralization.
研究领域:
材料科学
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环境科学
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化学
·
催化
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产品关联
DOI
高影响因子
ENVIRONMENTAL RESEARCH
·
2025
·
IF 7.7
KeXuan Wu,Jing Cao,Ran Zhang,Yong Pei,Ting Peng,Ge Chen
Co 3 O 4 has exhibited chlorine evolution reaction (CER) activity comparable to that of RuO 2 . However, it is plagued by relatively low catalytic activity and insufficient long-term stability. In the field of cobalt oxide doping, typically, a relatively large quantity of dopants is used to modulate its performance. In contrast, the exploration of doping with trace amounts of elements has been scarce. In this study, small amounts of Sn and Bi were introduced into the Co 3 O 4 electrocatalyst. The impacts of different doping ratios on the morphology and catalytic performance of the catalyst were systematically investigated. Under specific proportion conditions, the co-doping of these two elements with cobalt tetroxide demonstrated a remarkable synergistic effect. Moreover, a mechanism for the improvement of catalyst performance, based on DFT calculations, was proposed. Subsequently, the ammonia-nitrogen degradation capacity and long-term stability of the modified catalyst were evaluated through ammonia-nitrogen degradation experiments. The degradation mechanism was further elucidated using free-radical scavenging experiments.
研究领域:
环境科学
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材料科学
·
电催化
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DOI
PubMed
高影响因子
JOURNAL OF FLUORESCENCE
·
2025
·
IF 3.1
Ksenofontov Alexander A.,Berezin Michail B.,Bocharov Pavel S.,Khodov Ilya A.,Miloshevskaya Olga V.,Antina Elena V.
The search for fluorophores with intense absorption and emission in the red region of the spectrum is an important task, as such compounds can be used in fluorescence imaging, providing high image resolution due to the deep penetration of low energy photons into tissues. In this paper, we present the results of the synthesis and photophysical characterization of a novel ms -benzimidazole-4,4′,5,5′-tetramethyldipyrromethene bis (difluoroborate) ( BOIMPY ) compound, which exhibits intensive absorption and emission in the long-wavelength region while maintaining high fluorescence quantum yields (up to 60%). Using DFT analysis, we investigated the geometry of BOIMPY in both ground and excited states and described the influence of the molecular structure on its practically relevant photophysical properties.
研究领域:
化学
·
材料科学
·
生物医学工程
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DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）