JOURNAL OF MOLECULAR MODELING
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2021
·Vol. 27
·期 6
·1-8
·
IF 1.81
Xu Shuhong,Tan Linfeng,Liu Fan,Cui Yiping,Wang Chunlei,Zhang Rong
Optical properties of N- and F-doping triangular-shaped carbon molecules have been investigated in theory and experiment. The theoretical results showed that carbon molecules with impurity F and Cl have the same characters with pure carbon. Doping N into pure carbon molecule would change the optical rotation at 589 nm. For doping N replacing hydrogen atom structures (N-doping 1 and N-doping 2 molecules), the absorption spectra of them are similar to pure carbon molecule. However, for molecules with impurity N atom in benzene ring (N-doping 3 and N-doping 4 molecules), the peaks of wavelength of absorption spectra shift to long wavelength compared to that of pure carbon molecule. Moreover, the delocalization of molecular orbital (MO) is different from pure carbon molecule, which is caused by the impurity N changing the electrons distribution of benzene ring. We have calculated 3 without H and 4 without H molecules which are removing hydrogen atom in nitrogen atom from N-doping 3 and 4. 3 without H and 4 without H molecules have similar optical properties with pure carbon molecule. The results testified that the impurity N and F would not change the optical properties of carbon molecule if impurity did not change the delocalization of all benzene rings. Graphical abstract
Optical properties of nitrogen- and fluorine-doping carbon molecules investigating in theory and experiment.
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CERAMICS INTERNATIONAL
·
2021
·
IF 4.527
Mengting Jiang,Liwen He,Chao Duan,Xiaoping Ouyang
Poor fracture toughness is a major limitation of SiC ceramics, which greatly affects their application range. Herein, a novel strategy is proposed to enhance the fracture toughness of SiC ceramics by cross-linking carbon nanotubes (CNTs) coated with polydopamine (PDA) to Ti 3 C 2 modified with 3-glycidyloxypropyltrime-thoxysilane (KH560) (PDA-CNTs@f-Ti 3 C 2 ). Then, PDA-CNTs@f-Ti 3 C 2 was added to SiC powder to prepare the final composite. The influence of PDA-CNTs@f-Ti 3 C 2 addition on the microstructure and mechanical properties of the SiC composite is discussed. The results showed that, compared with CNTs and Ti 3 C 2 , the PDA-CNTs@f-Ti 3 C 2 composites exhibited better dispersibility in water. The flexural strength was significantly enhanced (~89%) in the SiC composite containing 3 wt% PDA-CNTs@f-Ti 3 C 2 , from 228.99 MPa to 433.55 MPa. The fracture toughness of the SiC composite containing 3 wt% PDA-CNTs@f-Ti 3 C 2 improved by 62%, from 3.97 MPa/m 1/2 to 6.44 MPa/m 1/2 .
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Iranian Journal of Biotechnology
·
2020
·
IF 0.973
Shuang Feng Li,Huai Wang,Jia Li Chen,Hui Xia Zhu,Ri-Sheng Yao,Huan Wu
Background: Lignin is the largest natural aromatic polymer in nature and is also a unique aromatic-based biopolymer, accountingfor nearly 30% of the earth’s organic carbon. Generally, lignin is regarded as waste and is mainly used as a low- valuefuel that is burned to generate heat and energy to solve the problem of biomass waste; for this obstacle of lignin,highly efficient biodegradation plays a critical role in developing an environmentally friendly technique for lignin biotransformation. Objectives: This study intends to isolate and purify several microbial strains from nature. It also explores how their lignin degradationis able to enhance the biodegradation and recycling of biomass and the reclamation of lignin in wastewater from pulp and paper mills. Materials and Methods: Lignin-degrading microbial strains were isolated from soil using medium containing sodium lignosulphonate as the sole carbonsource. They were then screened by aniline blue and guaiacol plate, and then the best strain was chosen and identified.The conventional one-factor method was used to optimize various parameters that affect lignin’s degradation ability. Results: The strain possessing the highest lignin biodegradation ability was identified and denominated as Aspergillus Flavus F-1. After optimization, the maximum degradation rate of lignin, 44.6% within 3 days, was obtained at pH 7.0, 30 ℃, 2.5 g·L -1 ammoniumsulfate, 2 g·L -1 lignin and 0.5 g·L -1 glucose. The results show the LiP and Lac secreted from Aspergillus Flavus F-1 played the main role in the degradation of lignin. Conclusion: One microbial strain, Aspergillus Flavus F-1, was successfully isolated with a lignin-degrading abilitythat can cut the lignin into fragments. This provides a promising candidate for the transformation and utilization of crop waste biomass for various industrial purposes.
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ACS Applied Materials & Interfaces
·
2020
·
IF 8.758
Yuanqin Li,Kang Wang,Jiawei Chen,Wenguang Zhang,Xuehuan Luo,Zhangmin Hu,Qiankui Zhang,Lidan Xing,Weishan Li
High-voltage cathodes provide a promising solution to the energy density limitation of currently commercialized lithium-ion batteries, but they are unstable in electrolytes during the charge/discharge process. To address this issue, we propose a novel electrolyte additive, pentafluorophenyltriethoxysilane (TPS), which is rich in elemental F and contains elemental Si. The effectiveness of TPS has been demonstrated by cycling a representative high-voltage cathode, LiNi0.5Mn1.5O4 (LNMO), in 1.0 M LiPF6–diethyl carbonate/ethylene carbonate/ethyl methyl carbonate (2/3/5 in weight). LNMO presents an increased capacity retention from 28 to 85% after 400 cycles at 1 C by applying 1 wt % TPS. Further electrochemical measurements combined with spectroscopic characterization and theoretical calculations indicate that TPS can not only construct a robust protective cathode electrolyte interphase via its oxidation during initial lithium desertion but also scavenge the detrimental hydrogen fluoride (HF) present in the electrolyte via its strong combination with the species HF, F–, and H+, highly stabilizing LNMO during the charge/discharge process. These features of TPS provide a new solution to the obstacle in the practical application of high-voltage cathodes not limited to LNMO.
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JOURNAL OF SOLID STATE CHEMISTRY
·
2026
·
IF 3.2
Zheng-Xuan Ni,Wei Bao,Ming-Yang Shi,Jia-Jia Zhao,Li-Zhuang Chen
H/F substitution drives the coordination reconstruction of Mn 2+ in hybrid chlorides. • Isolated [MnCl 4 ] 2- tetrahedra change to face-sharing [Mn 2 Cl 9 ] 5- units. • The four-to-six coordination change enables green-to-red emission centered at 634 nm. • The fluorinated non-centrosymmetric crystal exhibits phase-transition and piezoelectric responses. Regulation of the Mn 2+ coordination environment is an effective approach for tuning the luminescence of Mn-based hybrid halides. However, the use of H/F substitution on organic cations to regulate the coordination environment of Mn 2+ and thereby tune the emission color remains rarely explored. In this work, H/F substitution was introduced into the piperidinium cation, driving the transformation of Mn-Cl coordination units from four-coordinate to six-coordinate structures and yielding the zero-dimensional hybrid chloride (4-F-Hpip) 5 [Mn 2 Cl 9 ]. This material crystallizes in the chiral non-centrosymmetric P 4 1 2 1 2 space group and contains face-sharing dinuclear [Mn 2 Cl 9 ] 5- units with octahedrally coordinated Mn 2+ . The resulting ligand-field change gives rise to broad red emission centered at 634 nm, while the compound also exhibits a reversible phase transition. In addition, a flexible PBAT composite film containing 10 wt% (4-F-Hpip) 5 [Mn 2 Cl 9 ] generates an open-circuit voltage of approximately 4.9 V. Its luminescent and piezoelectric responses were further integrated into a conceptual dual-input information encryption scheme. This work establishes H/F substitution as an effective cation engineering strategy for regulating Mn 2+ coordination and luminescence in hybrid manganese halides. Download: Download high-res image (198KB) Download: Download full-size image
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CERAMICS INTERNATIONAL
·
2023
·
IF 5.2
Qiang Gao,Xiaomei Wu,Xiangsheng Ma
Series of novel energy-saving window coatings based on F–Nb–TiO 2 /SiO 2 nanocomposites with superhydrophobic self-cleaning performance were successfully prepared. Surface modification of F–Nb–TiO 2 and SiO 2 nanoparticles by aminopropyl triethoxy silane and perfluorooctyltriethoxysilane produced hydrophobic powders. With the help of the hierarchical structures of F–Nb–TiO 2 /SiO 2 nanocomposites, superhydrophobic surfaces were obtained. The water contact angle of the composite coatings reached 155.6°. The prepared superhydrophobic coatings shown superior anti-fouling property and good mechanical performance. Furthermore, the composite coating can shield most of solar radiation. The composite coating lowed the air temperature of the simulate house by 11 °C in the outdoor thermal experiments. The integration of good solar filtration and exceptional anti-fouling performance makes F–Nb–TiO 2 /SiO 2 coatings suitable candidates for energy-saving window coatings.
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CERAMICS INTERNATIONAL
·
2023
·
IF 5.2
Haotian Liu,Liang Shi,Cheng Liu,Dainan Zhang,Kui Liu,Huaiwu Zhang
Ion substitution engineering is an effective procedure in refining the crystal structure and performance for the microwave dielectric ceramics . In this study, MgTa 2 O 6- x F 2 x ( x = 0.1, 0.2, 0.3, 0.4, 0.5, 0.6) ceramics were synthesized using the conventional solid-phase reaction method. The effects of F − substitution for O 2− in MgTa 2 O 6 matrix were systematically investigated. The correlations between the crystal structure and the microwave dielectric properties were analyzed. The solution of F − into the oxygen sites was confirmed by the XRD and Raman spectra. The introduction of F − improved the morphology as well as the stability of the crystal structure significantly, which successfully depressed the electromagnetic wave loss through the bulk and enhanced the quality factor ( Q × f ) by nearly 50%, reaching up to 179,000 GHz (7.15 GHz) in the sample of x = 0.4 at the sintering temperature of 1425 °C.
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JOURNAL OF HAZARDOUS MATERIALS
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2023
·
IF 13.6
Xukai Li,Weirui Chen,Dongpo Liu,Gaozu Liao,Jing Wang,Yiming Tang,Laisheng Li
Due to its low interfacial electron migration ability and highly hydrophilic, Fe-MCM-41 (FeM) had poor activity and stability during catalytic ozonation . To this end, the secondary metal Zn and Si-F group were introduced into the framework of FeM to create surface potential difference and hydrophobic sites. Comparative characterizations showed that there existed rich acid sites with great potential difference on F-Fe-Zn-MCM-41 (FFeZnM). Additionally, because of the existence of hydrophobic and electron-withdrawing Si-F unit, the electron migration ability, hydrophobicity and acidity of FFeZnM were enhanced. The greater O 3 mass transfer was induced by Si-F group and O 3 was directly activated at Fe and Zn Lewis acid sites into •OH, •O 2 - and 1 O 2 . With •OH acting as main species, FFeZnM/O 3 achieved the superior IBP removal (93.4%, 30 min) and TOC removal (46.6%, 120 min) over those of sole O 3 and F-FeM/O 3 processes, respectively. HCO 3 - , Cl - , NO 3 - and SO 4 2- hindered IBP degradation by FFeZnM/O 3 , but high concentration humic acid (HA) exhibited promotion by forming HA-IBP complex. IBP degradation by FFeZnM/O 3 was enhanced with tap water , river water, and effluent from the secondary sedimentation tank of the sewage plant acting as medium. This study proposed an innovative approach to catalyst design for catalytic ozonation.
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PROGRESS IN ORGANIC COATINGS
·
2019
·
IF 3.42
Xia Zhao,Hong Hao,Yanping Duan,Jun Wang
Superhydrophobic and highly oleophobic coatings have the potential for self-cleaning, anti-icing, optoelectronic and antifouling application. In this study, emulsion polymerization and sol-gel methods were employed to prepare a new superhydrophobic and highly oleophobic coating. The structures, surface morphology and the properties of the coating were analyzed by IR, SEM, TG and CA. Pencil scratch test and cross-cut tape test were performed to evaluate the coating mechanical properties. The coating exhibited superhydrophobicity with a water contact angle of greater than 150° and a sliding angle of 4.42° as well as high oleophobicity as demonstrated by a diiodomethane contact angle of 147.41° and a sliding angle of 9.85°. The coating exhibited 6H pencil hardness and 5B cross-cut adhesion properties. These interesting and robust properties make them promising candidates for some applications.
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Journal of Environmental Chemical Engineering
·
2025
·
IF 7.2
Mingyue Wang,Quan Zhou,Lingling Li,Qiuyi Liu,Min Wang,Yue Lan,Yuqiang Xiao,Jiaqi Hu,Zhangyong Song,Famin Ke,Xiurong Guo,Dandan Wang,Die Gao
Glucocorticoids possess extensive and potent pharmacological effects, but their misuse and overuse are widespread concerns. Consequently, the environmental pollution and health hazards associated with their excessive usage cannot be overlooked. There is an urgent need for enhanced removal and a thorough understanding of the environmental and safety risks arising from the overconsumption of these drugs. In this study, a novel F, N-enriched covalent organic framework (designated as TAPT-COF) with high crystallinity was synthesized. TAPT-COF features numerous active sites, including F-F interaction and hydrogen bond interaction sites, along with a high specific surface area and good thermal stability. These characteristics enable TAPT-COF to serve as an advanced adsorbent for dispersed solid-phase extraction (D-SPE) of glucocorticoids such as fluocinonide acetate, budesonide, and dexamethasone, with adsorption capacities ranging from 146.77 to 228.90 mg·g⁻¹ . Notably, TAPT-COF exhibits exceptional protein exclusion efficiency, achieving exclusion rates exceeding 95 %. Due to these advantages, TAPT-COF based D-SPE demonstrates strong applicability in the analysis of complex practical samples, including water and plasma, with satisfactory recoveries ranging from 76.48 % to 112.76 %. Compared to a COF (TPB-COF) that lacks a triazine group, TAPT-COF exhibits superior adsorption performance for target glucocorticoids. This is attributed to its ability to provide enhanced electrostatic interactions, as well as the synergistic effects of hydrogen bonding and F-F interactions. Additionally, TAPT-COF displays a low hemolytic activity, indicating its potential for in vivo analysis.
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TOPICS IN CATALYSIS
·
2017
·Vol. 60
·期 12
·980-986
·
IF 2.486
Zhang Xiuling,Li Zhuang,Zhan Zhibin,Di Lanbo
F-Doped TiO 2 was successfully fabricated using gas–liquid cold plasma with different fluorine sources, including NaF, NaF combined with [C 4 MIM]HSO 4 , and [C 4 MIM]BF 4 . The samples were characterized by XRD (X-ray diffraction), XPS (X-ray photoelectron spectroscopy), and BET (N 2 adsorption–desorption isotherms). Photocatalytic activity of the samples was tested by degradation of methylene blue (MB) dye under simulated sunlight. The results show that doping with different fluorine sources was beneficial to form interstitial F-doped TiO 2 , and ionic liquids used in our work were most favorable to the formation of interstitial F-doped TiO 2 . Calcination of the 0.6-F–[C 4 MIM]BF 4 –TiO 2 sample at 500 °C shows that interstitial F-doped TiO 2 has an excellent thermal stability, a suitable mesoporous structure, higher specific surface area (60.5 m 2 g −1 ) and the best photocatalytic activity. MB degradation was about 98% under the stimulated sunlight for 30 min, and its apparent rate constant was 42 times higher than photolysis and was about 2.9 times as that prepared without addition of ionic liquid. Furthermore, the stability of ionic liquids in the gas–liquid plasma was also investigated and discussed with the assistance of Fourier transform infrared (FTIR) spectroscopy.
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ACS Applied Nano Materials
·
2025
·
IF 5.5
Haodong Zhang,Xin Ye,Shaoyang Wu,Fan Wu,Yiming Zhang,Zhengping Ding,Yurong Ren,Peng Wei
As a mainstream commercial cathode material for lithium-ion batteries (LIBs), LiFePO4 (LFP) is still limited by its inherently low electronic conductivity and slow diffusion kinetics. Therefore, a unique and innovative synthesis strategy must be devised to overcome these deficiencies. Hereby, we successfully synthesized N,F co-doped carbon encapsulated hollow LFP nanoshuttles (LFP-NFC) using an iron-based metal–organic framework (Fe-MOF) as the precursor. Benefitting from the hollow and porous structure derived from Fe-MOF, as-synthesized LFP-NFC effectively shortens the lithium-ion diffusion path and accelerates the ion diffusion speed. Moreover, the carbon layer doped with N and F heteroatoms induces more active sites for lithium storage and improves the electronic conductivity. The optimized LFP-NFC exhibits excellent electrochemical performance with a specific discharge capacity of 162.74 mAh g–1 at 0.1 C and a superior rate capability (102 mAh g–1 even at 10 C).
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