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学者姓名：章永凡
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Correction to: Nature Communications, published online 5 January 2024 In this article the grant number 22271046 relating to Natural Science Foundation of China was omitted. The original article has been corrected. © 2024, The Author(s).
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| GB/T 7714 | Chen, S. , Ju, Y. , Yang, Y. et al. Author Correction: Multistate structures in a hydrogen-bonded polycatenation non-covalent organic framework with diverse resistive switching behaviors (Nature Communications, (2024), 15, 1, (298), 10.1038/s41467-023-44214-x) [未知]. |
| MLA | Chen, S. et al. "Author Correction: Multistate structures in a hydrogen-bonded polycatenation non-covalent organic framework with diverse resistive switching behaviors (Nature Communications, (2024), 15, 1, (298), 10.1038/s41467-023-44214-x)" [未知]. |
| APA | Chen, S. , Ju, Y. , Yang, Y. , Xiang, F. , Yao, Z. , Zhang, H. et al. Author Correction: Multistate structures in a hydrogen-bonded polycatenation non-covalent organic framework with diverse resistive switching behaviors (Nature Communications, (2024), 15, 1, (298), 10.1038/s41467-023-44214-x) [未知]. |
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Phthalocyanines (Pcs) are considered promising in cancer phototherapy. However, their maximum absorption wavelengths are only around 700 nm, which cannot allow deep tissue penetration and leads to poor therapeutic efficacy. To expand their clinical application, significantly shifting their absorption to longer wavelengths is urgently required. Dye J-aggregates exhibit a redshifted absorption relative to its monomer. However, Pc J-aggregates with enormous-redshifted and intense absorption is rarely reported, and little is known about the relationships between Pc structure and J-aggregation. Herein, such Pc J-aggregates are ingeniously conceived. With a yeast β-D-glucan-ursodeoxycholic acid conjugate as a potential tumor-associated macrophages (TAMs)-targeting carrier and 1-(4-carboxyethylphenoxy) zinc (II) phthalocyanine (Pc1) as a model, Pc1 J-aggregate nanoparticle (NanoPc1) is obtained via ultrasonication-aided emulsification-solvent evaporation technique. NanoPc1 displays strong absorption at 830 nm, with a 156 nm redshift. Further investigation on another twenty-four Pcs demonstrates that unsubstituted zinc (II) or magnesium (II) Pc and hydrophobic mono-substituted zinc (II) or magnesium (II) Pcs with mono-substituted phenoxy or phenylthio or naphthoxy as a substituent can readily form desired Pc J-aggregates with significant redshifts (140–165 nm). The other Pcs fail to form expected J-aggregates probably due to absence of central metals, steric hindrance on central metals (atoms), forming axial coordination on central metals, disorder tendency during self-assembly or hydrophilicity. The theoretical calculation indicates that Pc1 in its J-aggregates exhibits a spiral-like arrangement, and the reduction in the energy gap between HOMO and LUMO and variation of intermolecular π-π interaction caused by J-aggregate formation are responsible for the huge redshift. Additionally, using NanoPc1 as an exemplar, such Pc J-aggregate nanoparticles are substantiated to afford TAMs-targeted and efficient tri-modal imaging and photothermal therapy in a H22 mouse model. © 2024 Elsevier B.V.
Keyword ：
J-aggregate J-aggregate Large redshift Large redshift Multimodal phototheranostics Multimodal phototheranostics Phthalocyanine Phthalocyanine Yeast glucan Yeast glucan
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| GB/T 7714 | Tang, F. , Yu, H. , Huang, Y. et al. Phthalocyanine J-aggregate nanoparticles with enormous-redshifted and intense absorption: Potential structure-J-aggregation relationships and application in tumor-associated macrophages-targeted phototheranostics [J]. | Chemical Engineering Journal , 2024 , 496 . |
| MLA | Tang, F. et al. "Phthalocyanine J-aggregate nanoparticles with enormous-redshifted and intense absorption: Potential structure-J-aggregation relationships and application in tumor-associated macrophages-targeted phototheranostics" . | Chemical Engineering Journal 496 (2024) . |
| APA | Tang, F. , Yu, H. , Huang, Y. , Zhao, X. , Chen, Z. , Ma, H. et al. Phthalocyanine J-aggregate nanoparticles with enormous-redshifted and intense absorption: Potential structure-J-aggregation relationships and application in tumor-associated macrophages-targeted phototheranostics . | Chemical Engineering Journal , 2024 , 496 . |
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The understanding of electron transfer pathways and orbital interactions between analytes and adsorption sites in gas-sensitive studies, especially at the atomic level, is currently limited. Herein, we have designed eight isoreticular catechol-metalloporphyrin scaffolds, FeTCP-M and InTCP-M (TCP = 5,10,15,20tetrakis-catechol-porphyrin, M = Fe, Co, Ni and Zn) with adjustable charge transfer schemes in the coordination microenvironment and precise tuning of orbital interactions between analytes and adsorption sites, which can be used as models for exploring the influence of these factors on gas sensing. Our experimental findings indicate that the sensitivity and selectivity can be modulated using the type of metals in the metal-catechol chains (which regulate the electron transfer routes) and the metalloporphyrin rings (which fine-tune the orbital interactions between analytes and adsorption sites). Among the isostructures, InTCP-Co demonstrates the highest response and selectivity to NO2 under visible light irradiation, which could be attributed to the more favorable transfer pathway of charge carriers in the coordination microenvironment under visible light illumination, as well as the better electron spin state compatibility, higher orbital overlap and orbital symmetry matching between the N(2)s2pz hybrid orbital of NO2 and the Co-3d(z)(2) orbital of InTCP-Co.
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| GB/T 7714 | Chen, Er-Xia , He, Liang , Qiu, Mei et al. Regulating electron transfer and orbital interaction within metalloporphyrin-MOFs for highly sensitive NO2 sensing [J]. | CHEMICAL SCIENCE , 2024 , 15 (18) : 6833-6841 . |
| MLA | Chen, Er-Xia et al. "Regulating electron transfer and orbital interaction within metalloporphyrin-MOFs for highly sensitive NO2 sensing" . | CHEMICAL SCIENCE 15 . 18 (2024) : 6833-6841 . |
| APA | Chen, Er-Xia , He, Liang , Qiu, Mei , Zhang, Yongfan , Sun, Yayong , Li, Wen-Hua et al. Regulating electron transfer and orbital interaction within metalloporphyrin-MOFs for highly sensitive NO2 sensing . | CHEMICAL SCIENCE , 2024 , 15 (18) , 6833-6841 . |
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Molybdenum diselenide(MoSe2) has attracted great interest as a promising nonprecious metal catalyst for hydrogen evolution reaction(HER). However, scarce catalytic sites and unsatisfactory electrocatalytic activity seriously impede its practical application. Single- and dual-atom catalysts play a crucial role in catalyzing of HER due to their unique electronic properties, highest atom utilization and synergistic effects. Herein, we screen a series of single- and dual-atom 3d-metals(Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) doping MoSe2 as potential HER electrocatalysts based on density functional theory calculations. All 3d-metals doping MoSe2 exhibit highly thermodynamically and electrochemical stabilities, which show significantly promoting adsorption-activity by 3d-metals dopants, due to synergistic interaction between active Se site and neighboring 3d-metals dopants. Specially, we screen out that dual Cu-Co-MoSe2 shows the best HER activity with low overpotential(only 30 mV), markedly lower than single Co-MoSe2(360 mV) and crystal Pt(90 mV), indicating promising candidate for non-noble metal HER catalyst. Furthermore, we find descriptors of Δdp and ICOHP can well predict materials’ HER performance and exhibit linear relationship with H-binding strength. This study will provide in-depth understanding for designing and screening of high-efficiency MoSe2-based catalysts for HER. © 2024 Elsevier B.V.
Keyword ：
Density functional theory Density functional theory Descriptor Descriptor Hydrogen evolution reaction Hydrogen evolution reaction Metal doping Metal doping MoSe2 MoSe2
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| GB/T 7714 | Chen, Y. , Huang, Y. , Xiong, K. et al. Cooperative 3d-metals doping MoSe2 catalysts for enhanced electrocatalytic hydrogen evolution reaction [J]. | Molecular Catalysis , 2024 , 566 . |
| MLA | Chen, Y. et al. "Cooperative 3d-metals doping MoSe2 catalysts for enhanced electrocatalytic hydrogen evolution reaction" . | Molecular Catalysis 566 (2024) . |
| APA | Chen, Y. , Huang, Y. , Xiong, K. , Ye, X. , Liu, Q. , Zhuang, J. et al. Cooperative 3d-metals doping MoSe2 catalysts for enhanced electrocatalytic hydrogen evolution reaction . | Molecular Catalysis , 2024 , 566 . |
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Both synthesis and DFT calculation of [3 + 2] cycloaddition reaction (32CA) of quinolone-5,8-dione with 1,3dipole CF3CHN2 are studied. The focus of this work is to study the orbital interactions of this reaction by using molecular orbital tracing (MOT) method. MOT result shows that both quinolone-5,8-dione and CF3CHN2 use three electrons occupied molecular orbitals (MOs) to interact with each other, and the evolutive courses of the six molecular orbitals of reactants (initial MOs) to six electrons occupied molecular orbitals of product (final MOs) are given in this work. Three of the six initial MOs can evolve as final MOs directly, but rest of them need to go through media orbitals to complete the evolution. Perhaps the role of the media orbitals is to enable the reaction to proceed concertedly. APT charges analysis and changes of bond lengths during the reaction are also afforded in this work, and the result shows that the reaction begins with a nucleophilic attack of CF3CHN2 on quinolone-5,8-dione. Accompanying with the attack, negative charge transfers from CF3CHN2 to a carbon atom of quinolone-5,8-dione, then the carbon atom attacks nitrogen atom of CF3CHN2 to complete the cycloaddition. At last, a mechanism and a diagram of the molecular orbital interactions of the reaction are given.
Keyword ：
[3+2] cycloaddition reaction [3+2] cycloaddition reaction DFT calculation DFT calculation Media orbital Media orbital Molecular orbital tracing Molecular orbital tracing synthesis synthesis
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| GB/T 7714 | Huang, Zhiyong , Lei, Chun , Cheng, Yao et al. A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
| MLA | Huang, Zhiyong et al. "A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method" . | JOURNAL OF MOLECULAR STRUCTURE 1306 (2024) . |
| APA | Huang, Zhiyong , Lei, Chun , Cheng, Yao , Yuan, Yaofeng , Zhang, Yongfan , Wang, Wenfeng . A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method . | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
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The inherent structural flexibility and reversibility of non-covalent organic frameworks have enabled them to exhibit switchable multistate structures under external stimuli, providing great potential in the field of resistive switching (RS), but not well explored yet. Herein, we report the 0D+1D hydrogen-bonded polycatenation non-covalent organic framework (HOF-FJU-52), exhibiting diverse and reversible RS behaviors with the high performance. Triggered by the external stimulus of electrical field E at room temperature, HOF-FJU-52 has excellent resistive random-access memory (RRAM) behaviors, comparable to the state-of-the-art materials. When cooling down below 200 K, it was transferred to write-once-read-many-times memory (WORM) behaviors. The two memory behaviors exhibit reversibility on a single crystal device through the temperature changes. The RS mechanism of this non-covalent organic framework has been deciphered at the atomic level by the detailed single-crystal X-ray diffraction analyses, demonstrating that the structural dual-flexibility both in the asymmetric hydrogen bonded dimers within the 0D loops and in the infinite pi-pi stacking column between the loops and chains contribute to reversible structure transformations between multi-states and thus to its dual RS behaviors. Hydrogen-bonded organic frameworks as stimuli responsive multistate structures show potential in the field of resistive switching. Here, the authors report a 0D+1D hydrogen-bonded polycatenation non-covalent organic framework showing reversible transformation of multistate-structures triggered by electrical field and temperature, enabling reversibly switchable resistive random-access memory and write-once-read-many-times memory behavior.
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| GB/T 7714 | Chen, Shimin , Ju, Yan , Yang, Yisi et al. Multistate structures in a hydrogen-bonded polycatenation non-covalent organic framework with diverse resistive switching behaviors [J]. | NATURE COMMUNICATIONS , 2024 , 15 (1) . |
| MLA | Chen, Shimin et al. "Multistate structures in a hydrogen-bonded polycatenation non-covalent organic framework with diverse resistive switching behaviors" . | NATURE COMMUNICATIONS 15 . 1 (2024) . |
| APA | Chen, Shimin , Ju, Yan , Yang, Yisi , Xiang, Fahui , Yao, Zizhu , Zhang, Hao et al. Multistate structures in a hydrogen-bonded polycatenation non-covalent organic framework with diverse resistive switching behaviors . | NATURE COMMUNICATIONS , 2024 , 15 (1) . |
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Two novel vanadoborate compounds, [Cu(en)2]3[Li(H2O)]4[Li(H2O)3]2[V12B18O50(OH)10(H2O)]2 & sdot;33.5H2O (1) and (H2en)4[Li(H2O)]4[V12B18O55(OH)5(H2O)]& sdot;14H2O (2), were synthesized via hydrothermal synthesis under identical conditions except for temperature. Structural analysis revealed that although both contain [V12B18O60]n- cluster anion, the different countercations potentially lead to variations in the [V12B18O60]ncluster anion skeletons. In compound 1, the V4+/V5+ ratio was 10:2; while in compound 2 the ratio was 11:1. It is speculated that different countercations may influence the valence states of cluster anions. In this study, quantum chemical calculations revealed that the aromaticity and activity of the two compounds were different, and twodimensional correlation infrared spectroscopy (2D-COS-IR) under magnetic perturbation confirmed that distinct response peaks of functional group vibrations to the magnetic field due to the different V4+/V5+ ratios and aromaticity of the two compounds. An electrochemical analysis revealed that compound 2 exhibits higher electrocatalytic activity. The results of quantum chemical calculations are aligned not only with the changes in the 2D-COS-IR spectra but also with the conclusions obtained from experiments on electrochemical properties. Overall, this work proposes a novel strategy for interpreting the alteration of vanadoborate anionic skeleton due to the introduction of different countercations by combining 2D-COS-IR with quantum chemical calculations.
Keyword ：
Electrocatalyst Electrocatalyst Quantum chemical calculation Quantum chemical calculation spectroscopy spectroscopy Two-dimensional correlation infrared Two-dimensional correlation infrared Vanadoborate Vanadoborate
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| GB/T 7714 | Meng, Ming-Ze , Shi, Gui-Dong , Cheng, Ling-Ling et al. Two-dimensional correlation infrared spectroscopy study on vanadoborate anionic skeleton regulated by countercations [J]. | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY , 2024 , 311 . |
| MLA | Meng, Ming-Ze et al. "Two-dimensional correlation infrared spectroscopy study on vanadoborate anionic skeleton regulated by countercations" . | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 311 (2024) . |
| APA | Meng, Ming-Ze , Shi, Gui-Dong , Cheng, Ling-Ling , Chen, Yi-Ping , Zhang, Yong-Fan , Lin, Wei . Two-dimensional correlation infrared spectroscopy study on vanadoborate anionic skeleton regulated by countercations . | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY , 2024 , 311 . |
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Optimizing friction materials based on molecular diversity in a molecular framework system is an effective method to improve the output performance of triboelectric nanogenerators (TENGs). In this study, three cadmium(II) metal-organic frameworks (Cd-MOFs) with different cavities were synthesized solvothermally by the assembly of cadmium nitrate (Cd(NO3)2 & sdot;4H2O), 4 ',4 '''-carbonylbis(([1,1 '-biphenyl]-3,5-dicarboxylic acid)) (H4CBBD), and trans-1,2-bis(4-pyridyl)ethylene (4,4 '-bpe) via a solvent-regulated strategy. The topology and porosity of Cd-MOFs could be controlled effectively by the solvent constituents and were demonstrated to be closely related to their triboelectric behaviors. Theoretical calculations and experimental characterizations revealed that the TENGs fabricated by the Cd-MOF with maximum porosity exhibited the best triboelectric performance owing to the enhanced specific surface area and surface potential. In the applications, the highoutput TENGs can be successfully used as an efficient power supply for electrochemical systems, enabling the direct bromination of aromatic compounds in high yields with good regioselectivity. This study provides a simple and feasible method to optimize positive friction materials at the molecular level and develops the practical applications of TENGs in electrochemical systems.
Keyword ：
Bromination Bromination Electrochemical system Electrochemical system Metal-organic frameworks Metal-organic frameworks Solvent-regulated strategy Solvent-regulated strategy Triboelectric nanogenerator Triboelectric nanogenerator
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| GB/T 7714 | Huang, Chao , Zhang, Qiang , Zhang, Yue et al. Self-driven electrochemical system using solvent-regulated structural diversity of cadmium(II) metal-organic frameworks [J]. | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2024 , 662 : 953-961 . |
| MLA | Huang, Chao et al. "Self-driven electrochemical system using solvent-regulated structural diversity of cadmium(II) metal-organic frameworks" . | JOURNAL OF COLLOID AND INTERFACE SCIENCE 662 (2024) : 953-961 . |
| APA | Huang, Chao , Zhang, Qiang , Zhang, Yue , Wang, Fei , Zhang, Ying-Ying , Qiu, Mei et al. Self-driven electrochemical system using solvent-regulated structural diversity of cadmium(II) metal-organic frameworks . | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2024 , 662 , 953-961 . |
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As typical representatives of group III chalcogenides, InSe, alpha -In2Se3, and beta ' -In2Se3 have drawn considerable interest in the domain of photoelectrochemistry. However, the microscopic mechanisms of carrier dynamics in these systems remain largely unexplored. In this work, we first reveal that hot electrons in the three systems have different cooling rate stages and long-lived hot electrons, through the utilization of density functional theory calculations and nonadiabatic molecular dynamics simulations. Furthermore, the ferroelectric polarization of alpha -In2Se3 weakens the nonadiabatic coupling of the nonradioactive recombination, successfully competing with the narrow bandgap and slow dephasing process, and achieving both high optical absorption efficiency and long carrier lifetime. In addition, we demonstrate that the ferroelectric polarization of alpha -In2Se3 not only enables the formation of the double type-II band alignment in the InSe/alpha -In2Se3/InSe heterostructure, with the top and bottom InSe sublayers acting as acceptors and donors, respectively, but also eliminates the hindrance of the built-in electric field at the interface, facilitating an ultrafast interlayer carrier transfer in the heterojunction. This work establishes an atomic mechanism of carrier dynamics in InSe, alpha -In2Se3, and beta ' -In2Se3 and the regulatory role of the ferroelectric polarization on the charge carrier dynamics, providing a guideline for the design of photoelectronic materials.
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| GB/T 7714 | Lau, Guanghua , Li, Yi , Zhang, Yongfan et al. Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure [J]. | JOURNAL OF CHEMICAL PHYSICS , 2024 , 160 (12) . |
| MLA | Lau, Guanghua et al. "Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure" . | JOURNAL OF CHEMICAL PHYSICS 160 . 12 (2024) . |
| APA | Lau, Guanghua , Li, Yi , Zhang, Yongfan , Lin, Wei . Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure . | JOURNAL OF CHEMICAL PHYSICS , 2024 , 160 (12) . |
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Production of ammonia (NH3) by electrocatalytic reduction of nitrate (NO3RR) not only eliminates harmful pollution, but also provides a way to reduce the energy consumption associated with predominated Haber-Bosch process. However, realization of this process still faces many challenges because of the complexity of the reaction mechanism. Here we investigated the catalytic activity and selectivity of a series of graphdiyne supported single atom catalysts (SACs), namely TM/GDY, for the reduction of NO3- to NH3 by first-principles calculations. Among the 10 SACs studied, Fe/GDY was found to have good catalytic performance, consistent with the fact that the Fe-doped GDY molecular layer was located near the top of the volcano plot, with a reaction limit potential of -0.44 V and showed excellent selectivity in inhibiting the competitive hydrogen evolution reaction (HER). The formation of the by-products NO2, NO, N2O and N-2 on Fe/GDY requires a considerable energy barrier, which ensures high selectivity. Furthermore, detailed electronic property analyses indicate that the GDY can work as an electron repository to effectively balance the charge transfers during the reaction process. This study not only offers an eligible NO3RR electrocatalyst but also provides an atomic understanding of the mechanisms of the NO3RR process behind.
Keyword ：
ammonia ammonia DFT DFT electrocatalysis electrocatalysis NO3RR NO3RR
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| GB/T 7714 | Xie, Shuyi , Ruan, Wenqi , Liu, Qianqian et al. Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne [J]. | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , 2024 , 124 (9) . |
| MLA | Xie, Shuyi et al. "Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne" . | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 124 . 9 (2024) . |
| APA | Xie, Shuyi , Ruan, Wenqi , Liu, Qianqian , Zhang, Yongfan , Guo, Xiangyu , Ding, Kaining . Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne . | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , 2024 , 124 (9) . |
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