Journal of Cleaner Production
·
2019
·
IF 6.395
Ahmed H. Tantawy,Kamal A. Soliman,Hany M. Abd El-Lateef
CO 2 -Corrosion is a widespread issue in oil and gas production, and various storage media have different impacts on the corrosion performance of steel used for tubes. In this paper, three novel cationic surfactants based on natural piper nigrum for inhibiting CO 2 -corrosion have been synthesized. The structure configurations of the prepared surfactants were confirmed by various spectral and physico-chemical tools viz. FTIR , 1 H NMR, 13 C NMR and surface activity measurements. The measurement of contact angles was used to evaluate the wettability of all synthesized surfactants. The inhibition capacities of the titled surfactants, for steel pipelines (C1018-steel) corrosion in CO 2 -3.5%NaCl were studied by electrochemical (open-circuit potential vs. time, Tafel and EIS) measurements, surface morphology (FE-SEM/EDX) examinations, DFT , and Monte Carlo simulations. The empirical findings indicated that the prepared natural surfactants had superior inhibition action, and their maximum inhibition capacities were ranged from 96.7 to 98.9%. Tafel data displays the features of these surfactants are considered as inhibitors of the mixed-type; and their adsorption mode on the C1018-steel/medium interface is consistent with the Langmuir isotherm model. The formation of a protective layer on the C1018-steel interface was investigated using FE-SEM/EDX. DFT calculations were carried out to correlate theoretical parameters with experimental outcomes. The Monte Carlo simulations affirm the adsorption capability of the synthesized surfactants on the iron (110) crystal. The present report provides extremely significative findings in preparing and designing novel sustainable-green inhibitors with high inhibition power.
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高影响因子
JOURNAL OF INORGANIC BIOCHEMISTRY
·
2019
·
IF 3.224
Hu Wang,Cungang Xu,Xia Zhang,Dongmei Zhang,Fan Jin,Yuhua Fan
Six novel complexes, [Ni(C 36 H 34 N 2 O 10 )]·2.25CH 3 OH·0.5C 4 H 10 O ( 1 ), [Co(C 36 H 34 N 2 O 10 )] ( 2 ), [Cu(C 36 H 34 N 2 O 10 )]·2CH 3 OH ( 3 ), [Ni(C 36 H 32 N 2 O 8 Cl 2 )]·2CH 3 OH ( 4 ), [Co(C 36 H 32 N 2 O 8 Cl 2 )]·4CH 3 OH ( 5 ) and [Cu(C 36 H 32 N 2 O 8 Cl 2 )]·2CH 3 OH ( 6 ) with two sexidentate N 2 O 4 -donor bis-Schiff base ligands (C 36 H 34 N 2 O 10 = 1,2-bis(2-methoxy-6-formylphenoxy)ethane- l -tyrosine; C 36 H 32 N 2 O 8 Cl 2 = 1,2-bis(2-methoxy-6-formylphenoxy)ethane- l -4-chlorophenylalanine) have been synthesized and structurally characterized. Theoretical calculation of the six complexes was carried out by density functional theory (DFT) Becke's three-parameter hybrid (B3LYP) method employing the 6-3lG basis set, indicating that the calculation results are in accordance with experimental results. Moreover, the inhibitory activities of complexes 1 – 6 were tested in vitro against jack bean urease . At the same time, molecular docking was investigated to determine the probable binding mode. The experimental values and docking simulation exhibited that complexes 3 and 6 showed strong inhibitory activity (IC 50 = 10.36 ± 1.13, 15.63 ± 3.04 μM) compared with the positive reference acetohydroxamic acid (IC 50 = 26.99 ± 1.43 μM). Their structure-inhibitory activity relationship was further discussed from the perspective of molecular docking and theoretical calculation.
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DOI
PubMed
高影响因子
Innovative Food Science & Emerging Technologies
·
2025
·
IF 6.8
Xiangfei Hu,Hui Wang,Qiannan Jiang,Pingwei Wen,Jie Cheng,Haibin Liu,Yueming Hu,Zongcai Tu
The mechanism of H 2 O 2 combined pulsed electric field (PEF) treatment stimulating oxidation and decreasing allergenicity of parvalbumin of grass carp and tropomyosin of king prawn was clarified. Compared to H 2 O 2 treatment alone, the IgG-binding capacity of parvalbumin and tropomyosin significantly decreased by 21.87 % and 81.18 % after H 2 O 2 combined PEF treatment, while the IgE binding capacity reduced by 63.42 % and 76.91 %. •OH caused by electrochemical reaction triggered oxidative degradation of protein and disrupted their allergenic epitopes, which resulted in the structural unfolding, hydrophobic quenching and prevented the recognition by related antibody. Molecular dynamics showed that H 2 O 2 combined PEF treatment promoted •OH interaction with surface residues than alone H 2 O 2 treatment and PEF treatment, where the H 2 O 2 treatment and H 2 O 2 combined PEF treatment caused significant structural alterations of tropomyosin, which greatly converted α-helix to random coil. Furthermore, density functional theory calculation revealed that hydrogen abstraction at C α rendered more stable intermediates where the spin density of the unpaired electron was lower, while alcohol formed by addition of •OH to the side chains was pretty stable but their phenyl and imidazolyl states were more preferred than the saturated side-chains-containing ones.
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高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Hu Wang,Pengxiao Guo,Yadong Zhou,Chaochuang Yin,Yizhu Lei,Renshu Wang,Yinyan Wang,Tingting Wu,Ziao Zong
Two mononuclear Copper(II) complexes, identified as [Cu(C 10 H 8 NO 4 F)(C 6 H 7 N)] ( C1 ) and [Cu(C 10 H 8 NO 4 F)(C 12 H 8 N 2 )]·H 2 O·CH 3 OH ( C2 ), incorporating a tridentate Schiff-base ligand with an ONO coordination (C 10 H 8 NO 4 F = 5-fluoro-2-hydroxybenzylidene-L‑serine) and two unique auxiliary ligands (C 6 H 7 N = 4-methylpyridine and C 12 H 8 N 2 = 1,10-phenanthroline) were developed and detailed structurally. Density functional theory (DFT) evaluations of these complexes employed Becke's three-parameter hybrid (B3LYP) approach within the Gaussian 16 computational package. The outcomes from computational analysis corresponded with experimental data. Additionally, the inhibition capabilities of complexes C1 and C2 were evaluated in vitro targeting jack bean urease. Simultaneously, molecular docking was utilized to determine potential binding interactions. Experimental results and docking analyses showed that C1 had considerable inhibitory strength (IC 50 = 2.44 ± 0.15 μM) relative to the benchmark control, acetohydroxamic acid (IC 50 = 27.73 ± 2.93 μM). Furthermore, a 100-ns molecular dynamics assessment was performed to examine the interaction stability of urease with C1 and C2 , using the Desmond 2021 tool from Schrödinger. The correlation between structural configurations and inhibition efficacy was further explored through molecular docking, density functional theory analysis, and molecular dynamics evaluations.
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Journal of Energy Chemistry
·
2023
·
IF 13.1
Peilin Zhang,Chen Huang,Mingzhen Xiu,Siyu Zhu,Weiwei Wang,Bo Zhu,Likang Qin,Yizhong Huang,Luyang Chen
Non-graphitized carbon (NGC) has been extensively utilized as carbonaceous anode in sodium-ion batteries (SIBs). However, more optimization to achieve competitive capacity and stability is still challenging for SIBs. In the study, the dopant strategy is utilized to construct nitrogen/sulfur-doped non-graphitized carbon (N-NGC or S-NGC) shell decorated on three-dimensional graphene foam (GF) as a self-support electrode. The highly disordered microstructures of heteroatom doped carbons are produced by applying a low-temperature pyrolysis treatment to precursors containing nitrogen and sulfur. The DFT calculations of Na-ion adsorption energies at diverse heteroatom sites show marginal-S, pyrrolic N and pyridinic N with more intensive Na-ion adsorption ability than middle-S, C O and pristine carbon. The N-NGC with dominant small graphitic regions delivers adsorption ability to Na-ion, while the S-NGC with significant single carbon lattice stripes demonstrates redox reaction with Na-ion. Evidently, in comparison with only adsorption-driven slope regions at high potential for N-NGC, the redox reaction-generated potential-plateau enables non-graphitized S-NGC superior discharge/charge capacity and cycle-stability in the slope region. This work could provide deep insight into the rational design of non-graphitized carbon with rich microstructure and composition.
研究领域:
材料科学
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电化学
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能量存储
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高影响因子
Science Advances
·
2022
·Vol. 8
·期 40
·
IF 14.957
Jingzhong Qin,Bo Han,Xixi Liu,Wen Dai,Yanxin Wang,Huihui Luo,Xiaomei Lu,Jiabao Nie,Chensheng Xian,Zehui Zhang
The cleavage and functionalization of recalcitrant carbon─carbon bonds is highly challenging but represents a very powerful tool for value-added transformation of feedstock chemicals. Here, an enzyme-mimic iron single-atom catalyst (SAC) bearing iron (III) nitride (FeN 3 ) motifs was prepared and found to be robust for cleavage and cyanation of carbon–carbon bonds in secondary alcohols and ketones. High nitrile yields are obtained with a wide variety of functional groups. The prepared FeN 3 -SAC exhibits high enzyme-like activity and is capable of generating a dioxygen-to-superoxide radical at room temperature, while the commonly reported FeN 4 -SAC bearing FeN 4 motifs was inactive. Density functional theory (DFT) calculation reveals that the activation energy of dioxygen activation and the activation energy of the rate-determining step of nitrile formation are lower over FeN 3 -SAC than FeN 4 -SAC. In addition, DFT calculation also explains the catalyst’s high selectivity for nitriles.
研究领域:
催化化学
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有机化学
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材料科学
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理论化学
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可持续化学
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高影响因子
Batteries & Supercaps
·
2022
·Vol. 5
·期 5
·e202200020
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IF 6.043
Wence Yue,Xue Li,Jie Zhao,Yibo Gao,Ning Gao,Bao Li,Guangming Xia,Shumin Zheng,Bao Wang
Graphical Dual-function separator for LiS batteries : We decorated carbon nanotubes with ferromagnetic Fe 3 O 4 nanoparticles and then coated the composite (Fe 3 O 4 @CNTs) on a commercial separator. Carbon nanotubes can provide a network for electron transport, and ferromagnetic Fe 3 O 4 nanoparticles can serve as polysulfide trapping centers to anchor polysulfides. The cell with FC-6/PP can provide a high initial discharge capacity of 585 mAh g −1 after activation and a reversible specific capacity of 468 mAh g −1 after 700 cycles at 5 C. As a promising energy storage system with high specific capacity, lithium-sulfur (Li−S) battery is striving for a high-rate and longer lifetime. Whereas the slow redox kinetics and the shuttle effect of polysulfides (PSs) still severely restrict the performance of Li−S batteries. Here, a rational designed ferromagnetic Fe 3 O 4 nanoparticles (FM-Fe 3 O 4 NPs) modified separator is engineered for Li−S batteries. Moreover, the particle size of FM-Fe 3 O 4 NPs was tuned to enhance the energy storage performance. Consequently, the cells with FM-Fe 3 O 4 NPs modified separator achieved a high-rate and long cycling performance, the specific capacity could reach 672.8 mAh g −1 and a low fading rate (0.028 % per cycle over 700 cycles) at a high rate of 5 C. Experimental results reveals that FM-Fe 3 O 4 NPs could mitigate shuttle effect, enable efficient redox reactions, and protect the Li anode from severe corrosion. The performance-enhanced mechanism is further discovered by DFT calculations, the results show that FM-Fe 3 O 4 NPs act as mediators of redox reaction to block PSs shuttle and dynamically facilitate conversion via changing the molecular structure of PSs and reducing reaction barrier. This work provides a new pathway to improving Li−S batteries based on ferromagnetic materials, which may be generalized to other advanced batteries.
研究领域:
材料科学
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电化学
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储能技术
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高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2022
·
IF 16.744
Jingjing Ren,Liuchun Zheng,Yaoming Su,Peipei Meng,Qianya Zhou,Hao Zeng,Tao Zhang,Huajian Yu
In order to treat heavy metal pollutants in acid mine drainage, zero-valent iron/phosphoric titanium dioxide (PTO-3nZVI and PTO-nZVI) was developed with phosphoric acid treatment and loading of zero valent iron and showed excellent adsorption of heavy metals. PTO-3nZVI and PTO-nZVI greatly improved the adsorption capacity for the targeted heavy metal Cd(II) (308 mg·g −1 for PTO-3nZVI and 206 mg·g −1 for PTO-nZVI) through complexation and coprecipitation. Additionally, competitive adsorption occurred between Cd(II) and coexisting heavy metal ions (Pb(II) and Cu(II)), resulting in different adsorption effects for PTO-3nZVI and PTO-nZVI, and their adsorption efficiencies decreased in the order Cu(II) > Pb(II) > Cd(II) for PTO-3nZVI and Pb(II) > Cu(II) > Cd(II) for PTO-nZVI. Based on these two aspects, X-ray photoelectron spectrometer (XPS) analyses and Density Functional Theory (DFT) calculations were used to characterize the adsorption behaviors of PTO-3nZVI and PTO-nZVI. In particular, competitive relationships for different heavy metals were clearly revealed by binding energies, Frontier Molecular Orbitals (FMOs) analyses, electrostatic potentials, and total potential and differential charge analyses of adsorption sites, binding sites and binding strengths.
研究领域:
环境科学
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材料化学
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重金属修复
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计算化学
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水处理
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高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Diejing Feng,Bingxu Lu,Wenjing Wu,Shenggang Yang,Yukun Sun,Bo Bai,Shijie Li
The regulation of heterogeneous material properties to strengthen the peroxymonosulfate activation to destroy refractory pharmaceuticals remains a challenge. Herein, a promising nitrogen-deficient catalyst (FeCN) with single atom Fe and Fe 2 O 3 nanoparticles dispersing on g -C 3 N 4 matrix was synthesized and applied as a competent peroxydisulfate (PDS) activator for tetracycline (TC) degradation under visible light. The K-edge X-ray absorption fine structures and 57 Fe Mössbauer measurements confirmed the unique configuration of Fe 2 O 3 and single atom Fe active sites (pyrrolic and pyridinic FeN 4 ) induced by the neighbouring nitrogen vacancies. The theory calculations and experiments provided a deep insight into the PDS activation and TC degradation via radical and non-radical pathways. The pyrrolic FeN 4 active sites dominated the electron transfer, while the pyridinic FeN 4 and Fe 2 O 3 decomposed PDS to produce free radicals. The synergistic effect between the Fenton-like oxidation and photocatalysis is responsible for efficient TC degradation. This study offers a new strategy by integrating novel catalysts and advanced oxidation technology for effective wastewater purification.
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高影响因子
RESEARCH ON CHEMICAL INTERMEDIATES
·
2022
·Vol. 48
·期 3
·1095-1109
·
IF 3.134
Deng Renjie,Zeng Manlin,Tian Yao
A novel heterogeneous catalytic system was developed for the preparation of para -nitrobromobenzene ( p -NBr) with nitrogen dioxide (NO 2 ) as nitrating agent in the presence of oxygen (O 2 ). By applying Hβ zeolite as the catalyst, p -NBr can be obtained with high conversion (85.7%) and selectivity (91.7%). In addition, it can be recycled at least five times without a significant decrease in catalytic activity, which demonstrates its high efficiency, good stability and regenerability. Meanwhile, DFT study explained the regioselectivity for the nitronium (NO 2 + ) nitration via electrophilic process, which support the experimental conclusion. Graphical abstract
研究领域:
催化
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有机化学
·
理论化学
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高影响因子
APPLIED SURFACE SCIENCE
·
2025
·
IF 6.9
Yuan Ma,Nanpu Cheng,Chunhong Li,Muhammad Aizaz Ud Din,Lan Zhao,Nengcong Pan,Yuhan Lei
The development of low-platinum electrocatalysts with high activity in alkaline media is critical for sustainable and cost-effective hydrogen production. In this study, we report a dual-phase engineering strategy to synthesize Pt-CoSe 2 nanoparticles embedded in nitrogen-doped carbon (Pt-CoSe 2 @NC) via controlled pyrolysis of ZIF-67. The resulting catalyst features hierarchical porosity and a 3D conductive network that confines ultrafine Pt particles and enhances interfacial charge and mass transfer. Strong Pt-CoSe 2 interactions induce electron redistribution, elevating cobalt oxidation states and optimizing hydrogen adsorption energetics. Nitrogen doping and surface-oxygenated Co species further boost performance. The optimized Pt-CoSe 2 @NC catalyst exhibits an overpotential of 37.4 mV at 10 mA cm −2 , a Tafel slope of 60.4 mV dec -1 , and remains over 90 % of its initial current density after 24 h in 1 M KOH. Density functional theory (DFT) calculations reveal a shift in the d -band center of Pt due to Pt-CoSe 2 interface formation, leading to near-thermoneutral hydrogen adsorption energy. This work integrates MOF-derived structural control with electronic interface modulation, offering a generalizable blueprint for designing efficient, low-noble-metal HER catalysts.
研究领域:
材料科学
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电催化
·
能量存储与转换
·
纳米材料
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密度泛函理论
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高影响因子
Journal of Materials Chemistry A
·
2020
·Vol. 9
·期 3
·1623-1629
·
IF 11.301
Jiawen Li,Peng Liu,Jianxin Mao,Jianyue Yan,Wenbo Song
Conductive metal–organic frameworks (MOFs) are relevant as active materials for many applications, including electrocatalysis, chemiresistive sensing, and energy storage. However, the structure–activity relationship toward electrocatalysis in conductive MOFs needs to be further explored. Herein, a new strategy of electronic structure modification is proposed by introducing phthalocyanine with extra metal sites into conductive MOFs. Density Functional Theory (DFT) calculations predict that these MOFs possess excellent conductivity with a narrow band-gap. Electrochemical tests and d-band center calculations confirm the highest activity of NiPc–Ni among the MOFs, indicating that both Ni–N4 and Ni–O4 sites are active for the OER. Moreover, PDOS analysis and TOF calculations indicate that the electronic structure interaction between Ni–O4 and Ni–N4 sites improves their intrinsic OER activity. This work provides an effective strategy for modulating the electronic structure and revealing the structure–activity relationship in 2D conductive MOFs toward electrocatalysis.
研究领域:
材料科学
·
电化学
·
催化
·
理论化学
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DOI
高影响因子
危险品化学品经营许可证（带存储）