ELECTROCHEMISTRY COMMUNICATIONS
·
2014
·
IF 4.287
Zong-Xiong Huang,Sen Yang,Jun-Wei Guo,Shao-Hua Wu,Jian-Jun Sun,Guo-Nan Chen
A supercooled disk electrode is fabricated, around which the temperature of aqueous solution is below its normal freezing point. The supercooled electrode demonstrates thermal stability and its surface temperature can be adjusted by changing an additional heating current. Theoretical simulation shows that the supercooled region is restricted within a small volume around the disk electrode. The electrochemical behavior of cytochrome c was investigated at supercooled electrode for the first time.
研究领域:
生物化学
·
电化学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Di-Ming Chen,Han-Dong Qiao,Meng-Yao Sun,Shao-Ming Fang
Ethylene is an important chemical raw material which is widely used in the production of chemical fibers, plastics, rubber, coatings, as well as medicines, and its separation from the gas mixtures of C 2 H 6 /C 2 H 4 is of great importance but a challenging task due to their similar physical properties and molecular dimensions. Herein, we report the C 2 H 6 and C 2 H 4 sorption studies on a robust anionic metal-organic framework (MOF) {(NH 2 Me 2 )[Co 3 (μ 3 OH)(TPT)(TZB) 3 ](H 2 O) 6 (DMA) 6 } n (Co-MOF) formed by connection of Co 3 (OH) clusters by two N-rich organic ligands 2,4,6-tri(4-pyridyl)-1,3,5-triazine (TPT) and 4-(1H-Tetrazol-5-yl)benzoic acid (H 2 TZB). The prepared Co-MOF features a polyhedron stacking network structure composed of trigonal bipyramidal cages and octahedral cage which both contribute to a high C 2 H 6 uptake capacity of 6.48 mmol/g and a decent C 2 H 6 /C 2 H 4 selectivity of 1.54 at 298 K and 1 bar. Grand Canonical Monte Carlo (GCMC) simulation results agree well with the experimental tendency, both in the adsorption isotherms and sorption heats, which demonstrated that the suitable pore surfaces with electronegative donor sites generated multiple C H ⋅⋅⋅O/N and C H ⋅⋅⋅π interactions between the framework and C 2 H 6 , resulting in a stronger interaction between the MOF skeleton and C 2 H 6 molecule than C 2 H 4 as reflected by the dispersion-corrected density functional theory (DFT) calculation.
研究领域:
化学工程
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
TRANSITION METAL CHEMISTRY
·
2020
·Vol. 45
·期 7
·493-500
·
IF 1.366
Yang Xinda,Gu Shunxin,Jiang Qin,Wang Yanqing,Wang Daqi,Shi Pengfei
Abstract A Cu(II) complex [Cu 2 (phen) 2 (NAB) 2 (HO)] n (phen = 1, 10-phenanthroline and NABH = p -N, N-(2-hydroxyethyl)amino benzoic acid) was synthesized, and its structure was confirmed by X-ray diffraction. The structure of the complex appeared to be clamp-like, in which Cu(II) atoms adopt distorted square pyramidal geometry. Each Cu(II) is coordinated by two nitrogen atoms in phen ligand and two carboxyl oxygen atoms from each of the two NABH ligands. The clamp-like coordination units are bridged by adjacent hydroxyethyl groups into infinite 1D chain, which are further linked by extensive O···H hydrogen bonds and π–π interactions to form 3D networks. The titled complex displayed weak double-stranded DNA interaction activity. Spectroscopic and theoretical simulation results indicated that the complex attached onto DNA surface through hydrogen bonding with base pairs. Graphic abstract A novel benzoic acid derivative with two extremity hydroxyethyl groups was designed and used as auxiliary ligand to synthesize mixed coordinating clamp-like Cu(II)-phenanthroline complex. Hydrogen bonding played crucial role in bridging the clamps into infinite 1D chain and also the DNA complex interaction mode.
研究领域:
无机化学
·
生物化学
·
分子生物学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF COLLOID AND INTERFACE SCIENCE
·
2025
·
IF 9.7
Bingyuan Dai,Minxuan Wang,Hui Xu,Hongbing Zheng,Yongzheng Zhang,Cheng Ma,Jitong Wang,Wenming Qiao,Licheng Ling
The precise atomic-scale preparation of single-atomic active sites with unique coordination structures in electrocatalysts for the carbon dioxide reduction reaction (CO 2 RR), coupled with the elucidation of their mechanisms at the atomic level, remains a formidable challenge. In this manuscript, a simple one-pot synthesis method was adopted to successfully synthesize an O-doped Ni single-atom catalyst (Ni-NOG), characterized by a distinct Ni-N 2 O 2 symmetric coordination structure. The incorporation of Ni-O bonds alters the electronic configuration of the catalyst’s central atoms within the catalyst, thereby boosting both the catalytic selectivity and efficiency during CO 2 RR. The synthesized electrocatalyst exhibited outstanding performance in the CO 2 RR process, achieving a Faraday efficiency (FE) of 97.4 % at a potential of −0.8315 V versus to reversible hydrogen electrode (vs. RHE). Furthermore, the selectivity remained consistently above 95 % throughout a 98-hour stability test, surpassing the performance of most advanced catalysts currently available. Theoretical simulations demonstrate that the Ni-N 2 O 2 symmetric coordination structure shows a small activation barrier in the rate-limiting step, favoring the swift generation of intermediate species and demonstrating robust catalytic activity. This work not only offers a straightforward and approach method for the preparation of single-atom catalysts but also clarifies the pivotal role of O-element doping within the coordination environment in enhancing catalyst performance.
研究领域:
材料科学
·
电催化
·
能源化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF HAZARDOUS MATERIALS
·
2022
·
IF 14.224
Yuxuan Yang,Zhaoping Zhong,Jiefei Li,Haoran Du,Zhaoying Li
Quinolone antibiotics (QNs) can be potential hazard to environment and human. Combination of experimental and theoretical studies was used to analyze the adsorption properties of norfloxacin, ciprofloxacin and ofloxacin on modified thermally activated kaolin (KL). Main factors (calcination temperature, dose, pH, cations and regeneration) affecting the adsorption were discussed. Adsorption processes fit the pseudo-second order kinetic and Langmuir model well. The adsorption removal of norfloxacin, ciprofloxacin and ofloxacin can reach 88.53%, 89.43% and 91.46%, respectively. Cations inhibited adsorption, and AlS-KLB can maintain 80% efficiency in five cycles under optimal conditions. Simulations showed that the materials had good adsorption capacity for QNs, and the "①" of KL had the best capacity. Simulations explain the adsorption mechanism: F, H, O atoms of QNs are covalently bonded to O atoms from KL, Al 2 O 3 and Al (OH) 3 , C atoms from amorphous carbon and H atoms from C-H and Al (OH) 3 . The Al atoms of Al 2 O 3 and Al, Si atoms of KL are ionically bonded to F, H, O atoms of QNs. This study shed new light on the removal of QNs by providing low-cost and efficient modified KL and elucidating the adsorption mechanism in conjunction with DFT simulations.
研究领域:
环境科学
·
材料科学
·
生物学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2025
·
IF 5.2
Xiaohui Ren,Wei He,Jinyan Liu,Yuelong Liu,Shenghan Zhou
The corrosion inhibition properties of imidazoline compounds, namely 2-phenylimidazoline (PI), 2-undecylimidazoline (UI), and imidazoline oleate (OI), on Q235 steel in ethanol-gasoline blends (EGBs) were systematically investigated. The effectiveness of these inhibitors was evaluated using macroscopic morphology analysis and electrochemical techniques. Surface characterization was conducted via SEM, AFM, and XPS. Additionally, the corrosion inhibition mechanism of imidazoline molecules on Q235 steel was elucidated through theoretical simulations. The results indicate that imidazoline inhibitors primarily functions by suppressing the anodic reaction, with the process being controlled by charge transfer. At the concentration of PI, UI and OI is 5 × 10 −3 Mol·L −1 , the inhibition efficiency exceeding 90 %. These inhibitors form chemical bonds with the Q235 steel surface, creating an adsorption layer centered around the imidazole heterocyclic ring. PI and OI are adsorbed in parallel, whereas UI is adsorbed vertically to play their anti-corrosion role. Imidazoline compounds are effective corrosion inhibitors that can significantly prevent the corrosion of Q235 steel in ethanol-gasoline blends
研究领域:
材料科学
·
腐蚀工程
·
电化学
·
表面科学
·
计算化学
✓ 已验证
产品关联
DOI
高影响因子
CHIRALITY
·
2024
·Vol. 36
·期 3
·e23661
·
IF 2.8
Lixia Chen,Xiangjun Li
Given the markedly different pharmacological activities between enantiomeric isomers, it is crucial to encourage the stereoselective determination of chiral drugs in the biological and pharmaceutical fields, and the combination of drugs makes this analysis more complicated and challenging. Herein, a capillary electrophoresis (CE) method for the enantioseparation of ofloxacin and duloxetine was established, enabling the simultaneous identification of four isomers in nonracemic mixtures with enantiomeric excess (ee%) values exceeding 5%. This was achieved through the integration of theoretical simulation and electron circular dichroism (ECD), all without reliance on individual standards. Molecular modeling explained and verified the migration time differences of these isomers in electrophoretic separation. Moreover, the correlation coefficients ( R 2 ) between the enantiomeric peak area differentials and ee% were both above 0.99. Recovery rates were quantified using bovine serum as the matrix, with results ranging from 93.32% to 101.03% (RSD = 0.030) and 92.69% to 100.52% (RSD = 0.028) for these two chiral drugs at an ee value of 23.1%, respectively.
研究领域:
分析化学
·
药学
·
色谱学
·
药物分析
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Nature Communications
·
2024
·Vol. 15
·期 1
·1-11
·
IF 14.7
Zhu Jinfeng,Ren Qingyong,Chen Chen,Wang Chen,Shu Mingfang,He Miao,Zhang Cuiping,Le Manh Duc,Torri Shuki,Wang Chin-Wei,Wang Jianli,Cheng Zhenxiang,Li Lisi,Wang Guohua,Jiang Yuxuan,Wu Mingzai,Qu Zhe,Tong Xin,Chen Yue,Zhang Qian,Ma Jie
While phonon anharmonicity affects lattice thermal conductivity intrinsically and is difficult to be modified, controllable lattice defects routinely function only by scattering phonons extrinsically. Here, through a comprehensive study of crystal structure and lattice dynamics of Zintl-type Sr(Cu,Ag,Zn)Sb thermoelectric compounds using neutron scattering techniques and theoretical simulations, we show that the role of vacancies in suppressing lattice thermal conductivity could extend beyond defect scattering. The vacancies in Sr 2 ZnSb 2 significantly enhance lattice anharmonicity, causing a giant softening and broadening of the entire phonon spectrum and, together with defect scattering, leading to a ~ 86% decrease in the maximum lattice thermal conductivity compared to SrCuSb. We show that this huge lattice change arises from charge density reconstruction, which undermines both interlayer and intralayer atomic bonding strength in the hierarchical structure. These microscopic insights demonstrate a promise of artificially tailoring phonon anharmonicity through lattice defect engineering to manipulate lattice thermal conductivity in the design of energy conversion materials.
研究领域:
材料科学
·
热电材料
·
凝聚态物理
✓ 已验证
DOI
高影响因子
ACS Applied Materials & Interfaces
·
2021
·
IF 9.229
Changhai Liu,Lei Sun,Linlin Luo,Wenchang Wang,Huilong Dong,Zhidong Chen
Although nonprecious metal catalysts based on earth-abundant 3d transition metals (TMs) are regarded as promising substitutes for a noble metal electrocatalytic hydrogen evolution reaction (HER), their large-scale application is still inhibited by their inadequate activity and durability. Here, a facile method for nonprecious metal catalysts has been developed to prepare molybdenum carbide on nitrogen-doped carbon. By optimizing the Ni doping ratio, the Ni0.5@MoCx/NC exhibits the lowest overpotential for 10 mA cm–2 and superior stability in both acidic and alkaline media for HER application, outperforming most of the reported HER electrocatalysts. In addition, a theoretical simulation has also confirmed the possible mechanism for the synergistic effect with the regulative adsorption energy of hydrogen species with Ni doping and formation of a Mo2C/MoC heterojunction in the Ni0.5@MoCx/NC electrocatalyst. Therefore, this work provides a new avenue for designing two-dimensional nanostructures with an optimized electronic structure for promising TM HER electrocatalysts in a wide pH range.
研究领域:
电化学
·
材料科学
·
催化
·
能源材料
✓ 已验证
产品关联
DOI
PubMed
高影响因子
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
·
2024
·Vol. 26
·期 24
·17155-17170
·
IF 2.9
Dongsheng Chen,Keqian Gong,Xiangyang Xu,Chenyu Huang,Pengtao Lei
Metal-ion doping and halogen substitution have been largely applied to tune the bandgap of bismuth oxybromide (BiOBr) to upgrade its photodegradation capacity. In this work, the adsorption capacity and photocatalytic behavior of solvothermally synthesized BiOBr photocatalysts can be optimized via the synergistic effect of Y3+- and I−-doping. After an adsorption reaction in the dark and exposure for another 80 min to visible light, pure BiOBr can remove 46.5% of Congo red (CR) from water with an initial CR concentration of 50 mg L−1. Meanwhile, Bi0.8Y0.20OBr0.97I0.03, the co-doped catalyst, displays total degradation rates exceeding 98% and 92% with CR dosages of 50 and 100 mg L−1, respectively, demonstrating a doubled degradation capacity. With the co-doping solution, the negative charges on the catalysts reduce, more oxygen vacancies are generated, the bandgap remarkably narrows, and the photoabsorption range broadens for derivation of photoinduced electron–hole pairs. The mechanism for optimized photodegradation behavior and dramatically increased adsorption capacity are discussed based on analyses of the structural evolution, surface properties including the chemical state and surface charge, electrochemical performance and the yield/type of photogenerated species. Density functional theory (DFT) simulations were conducted to investigate the structural state, density of states (DOS) and electrostatic potential.
研究领域:
环境科学
·
材料科学
·
化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
INORGANIC CHEMISTRY
·
2024
·
IF 4.3
Hongyu Ma,Xi Wu,Xinghua Li,Jie Liu,Haipeng Dong,Yu Liu,Luyao Niu,Fang Zhang,Wenbo Wang,Changlu Shao,Xiaowei Li,Yichun Liu
Photocatalytic carbon dioxide (CO2) reduction for high-value hydrocarbon fuel production is a promising strategy to tackle global energy demand and climate change. However, this technology faces formidable challenges, primarily stemming from low yield and poor selectivity of C2 products of the desired hydrocarbon fuels. This study reported ZnO/ZnCo2O4 Janus hollow nanofibers (ZnO/ZCO JHNFs) prepared by electrospinning and atomic layer deposition. Photocatalytic tests revealed an ethanol yield of 4.99 μmol g–1 h–1 for ZnO/ZnCo2O4 JHNFs, surpassing mixed ZnO/ZnCo2O4 nanofibers (ZnO/ZCO NFs) by 4.35 times and pure ZnO by 12.7 times. The selectivity of 58.8% is 2.38 and 4.49 times higher than those of ZnO/ZnCo2O4 NFs and ZnO, respectively. These enhancements are attributed to efficient carrier separation facilitated by the ordered internal electric field of the Z-scheme heterojunction interface, validated by the energy band evaluations from experimentation and density functional theory (DFT) simulations and charge separation characterizations of photocurrent, impedance, and photoluminescence spectra. The Janus structure also effectively exposes the surface of ZnCo2O4 to CO2 molecules, increasing the active site availability, as confirmed by BET nitrogen adsorption/desorption, temperature-programmed desorption tests, and DFT adsorption energy calculations. This study proposes a novel approach for efficient photocatalytic hydrocarbon fuel production, with potential applications in energy and climate crisis mitigation.
研究领域:
材料科学
·
环境科学
·
化学
·
能源技术
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
·
2020
·
IF 4.872
Xiao Su,Leng Wang,Yefei Xu,Lili Dong,Huizhe Lu
As a top-selling neonicotinoid insecticide widely used in the field, thiamethoxam is an environmental pollutant because of the accumulation in ecosystem and has also been reported that it has potential risks to the health of mammals even humans. In order to understand the binding mechanism of thiamethoxam with biological receptors, spectroscopic techniques and theoretical simulations was used to explore the specific interactions between thiamethoxam and proteins. Interestingly, the results indicated that hydrophobic interaction as the main driving force, thiamethoxam formed a single binding site complex with proteins spontaneously, resulting in a decrease in the esterase-like activity of human serum albumin. The results of computer simulation showed that there were hydrophobic, electrostatic and hydrogen bonding interactions between thiamethoxam and receptors. The results of experiment and computer simulation were mutually confirmed, so a model was established for the interaction between the two which uncovered the structural characteristics of the binding site. This research provided new insights for the structure optimization of thiamethoxam, as well as gave an effective reference for evaluating the risk of thiamethoxam systemically in the future.
研究领域:
环境科学
·
毒理学
·
生物化学
·
分子生物学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）