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学者姓名：章永凡
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Abstract ：
A series of novel halogen-functionalized imidazolium halides were successfully designed and synthesized by grafting halogenated hydrocarbons on the side chain of imidazolium and were applied to catalyze the intermolecular dehydration of alcohols. Under metal-free, acid-free, solvent-free, mild conditions and in an air atmosphere, 1-(4-bromobutyl)-3-methylimidazolium bromide was found to efficiently catalyze the etherification of monohydric alcohols and diols, as well as the synthesis of certain unsymmetrical ethers. Interestingly, the immiscibility between ethers and ionic liquids resulted in the spontaneous separation of the catalyst from the product, which made this strategy highly applicable in the etherification. Furthermore, detailed mechanistic studies revealed that [BBrmim]Br formed a unique intermediate with a series of alcohol molecules, in which internal hydrogen atoms successfully underwent hydrogen transfer via hydrogen bonding, thereby ensuring a smooth catalytic process.
Keyword ：
1-(4-Bromobutyl)-3-methyl-imidazolium bromide 1-(4-Bromobutyl)-3-methyl-imidazolium bromide Hydrogen transfer Hydrogen transfer Intermolecular dehydration Intermolecular dehydration Ionic liquid Ionic liquid
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| GB/T 7714 | Wu, Shi , Ai, Zhiwei , Chen, Limei et al. 1-(4-Bromobutyl)-3-methyl-imidazolium Bromide: A Novel Green Ionic Liquid Catalyst for Intermolecular Dehydration of Alcohols [J]. | CHEMISTRYSELECT , 2025 , 10 (2) . |
| MLA | Wu, Shi et al. "1-(4-Bromobutyl)-3-methyl-imidazolium Bromide: A Novel Green Ionic Liquid Catalyst for Intermolecular Dehydration of Alcohols" . | CHEMISTRYSELECT 10 . 2 (2025) . |
| APA | Wu, Shi , Ai, Zhiwei , Chen, Limei , Tao, Huilin , Liu, Jia , Wang, Jia et al. 1-(4-Bromobutyl)-3-methyl-imidazolium Bromide: A Novel Green Ionic Liquid Catalyst for Intermolecular Dehydration of Alcohols . | CHEMISTRYSELECT , 2025 , 10 (2) . |
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3,4-ethylenedioxythiophene (EDOT) unit featuring electron donor and self-structuring properties, has been considered as the conducting polymers resources for organic electronic devices. However, construction of covalent organic frameworks (COFs) with EDOT building blocks has not been reported. Herein, a novel conductive EDOT-based COF (EDOT-Por-COF) with enhanced chemical interaction and conductivity was synthesized as the electrocatalysts accelerating the conversion kinetics of soluble polysulfides. The corresponding EDOT-Por-COF with electron-rich conjugated microenvironment generates higher sulfur affinity and polysulfides catalytic activity, which is further verified by experimental data and density functional theory (DFT) calculations. The introduction of an electron-rich surrounding environment alleviates the tendency of charge loss at Co sites and guarantees an optimized electronic structure around the Co sites, thus improving the adsorption strength and electron transfer between the Co sites and polysulfides, contributing to an improved catalytic capability on polysulfides. As a result, the assembled cell displays a ultrahigh discharge capacity of 1585.9 mAh g- 1 at 0.1 C, a low the capacity decay rate of 0.031 % per cycle for 2000 cycles at 1 C and a high rate capacity of 763.9 mAh g- 1 at 5 C. This work supports a new insight into electrocatalyst structural regulation to boost the electrochemical performance of Li-S batteries.
Keyword ：
Battery separators Battery separators Chemical microenvironment Chemical microenvironment Covalent organic frameworks Covalent organic frameworks High-performance Li-S batteries High-performance Li-S batteries Polysulfides Polysulfides
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| GB/T 7714 | Han, Diandian , Qin, Wenliang , Qiu, Mei et al. Covalent organic frameworks with conductive EDOT unit for superior lithium-sulfur batteries [J]. | NANO ENERGY , 2025 , 134 . |
| MLA | Han, Diandian et al. "Covalent organic frameworks with conductive EDOT unit for superior lithium-sulfur batteries" . | NANO ENERGY 134 (2025) . |
| APA | Han, Diandian , Qin, Wenliang , Qiu, Mei , Zhu, Zhiqiang , Zhang, Lin , Li, Haojie et al. Covalent organic frameworks with conductive EDOT unit for superior lithium-sulfur batteries . | NANO ENERGY , 2025 , 134 . |
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Electrochemical interfaces between polymer electrolytes and electrodes are central to electrochemical devices in the global transition towards renewable energy. Here we show that the adsorption and desorption of sulfonates in Nafion on Pt(111) involve distinct elementary steps, with the latter proceeding through a coupled cation-electron transfer. Adsorbed sulfonates not only block a fraction of surface Pt sites but, more importantly, generate two additional types of surface adsorbate, OHNafion and ONafion, which exhibit distinct kinetic properties from adsorbed OH and O on bare Pt(111), respectively. The impact of the adsorption of sulfonate groups in Nafion on the activity of the oxygen reduction reaction (ORR) on Pt cannot be rationalized by existing thermodynamic descriptors. The reduced ORR activity on the Nafion-covered Pt(111) is caused by the kinetically hindered *O ->*OH conversion and *OH reduction on sites close to adsorbed sulfonates.
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| GB/T 7714 | Zhao, Kaiyue , Luo, Mingchuan , Zhang, Yongfan et al. Coupled cation-electron transfer at the Pt(111)/perfluoro-sulfonic acid ionomer interface and its impact on the oxygen reduction reaction kinetics [J]. | NATURE CATALYSIS , 2025 , 8 (1) : 46-57 . |
| MLA | Zhao, Kaiyue et al. "Coupled cation-electron transfer at the Pt(111)/perfluoro-sulfonic acid ionomer interface and its impact on the oxygen reduction reaction kinetics" . | NATURE CATALYSIS 8 . 1 (2025) : 46-57 . |
| APA | Zhao, Kaiyue , Luo, Mingchuan , Zhang, Yongfan , Chang, Xiaoxia , Xu, Bingjun . Coupled cation-electron transfer at the Pt(111)/perfluoro-sulfonic acid ionomer interface and its impact on the oxygen reduction reaction kinetics . | NATURE CATALYSIS , 2025 , 8 (1) , 46-57 . |
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Localized surface plasmon resonance (LSPR) on base-metal nanoparticles holds significant potential for applications in diverse fields owing to its capability for electric field enhancement. Nevertheless, the efficiency of single-energy conversion remains a limiting factor for LSPR applications. This study investigated the utilization of hot carriers, generated through the LSPR effect in copper nanoparticles (Cu NPs) supported on ZrO2, to enhance the performance of the thermal catalytic reverse water-gas shift (RWGS) reaction. Finite difference time domain simulations and Kelvin probe force microscopy (KPFM) tests demonstrated that LSPR induces a strong electric field, facilitating the excitation of hot carriers in Cu NPs. In-situ DRIFTS analysis revealed that hot electrons promote the formation of formate species (HCOO*) and their subsequent transformation into CO, identified as the rate-determining step. Furthermore, in-situ H2 pulse and quasi-in situ EPR analyses indicated that photo-assisted thermal conditions enhance the conversion of H2 into active hydrogen species (H* or H + ) on Cu NPs, promoting the generation of oxygen vacancies and the transformation of intermediates. Constrained density functional theory calculations further demonstrated that visible light irradiation reduces energy barriers, thereby increasing reaction efficiency. The findings provide valuable insights into the contribution of LSPR-induced hot electrons in advancing the RWGS reaction.
Keyword ：
Cu/ZrO 2 Cu/ZrO 2 Hot carriers Hot carriers Localized surface plasmon resonance Localized surface plasmon resonance Oxygen vacancies Oxygen vacancies Reverse water gas shift reaction Reverse water gas shift reaction
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| GB/T 7714 | Ni, Wenkang , Zhang, Xiaoyan , Yue, Xuanyu et al. Visible light enhanced thermocatalytic reverse water gas shift reaction via localized surface plasmon resonance of copper nanoparticles [J]. | SEPARATION AND PURIFICATION TECHNOLOGY , 2025 , 361 . |
| MLA | Ni, Wenkang et al. "Visible light enhanced thermocatalytic reverse water gas shift reaction via localized surface plasmon resonance of copper nanoparticles" . | SEPARATION AND PURIFICATION TECHNOLOGY 361 (2025) . |
| APA | Ni, Wenkang , Zhang, Xiaoyan , Yue, Xuanyu , Zhang, Zizhong , Zhang, Yongfan , Wang, Ke et al. Visible light enhanced thermocatalytic reverse water gas shift reaction via localized surface plasmon resonance of copper nanoparticles . | SEPARATION AND PURIFICATION TECHNOLOGY , 2025 , 361 . |
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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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Cadmium sulfide (CdS) exhibits remarkable light absorption capabilities and is widely employed in photocatalytic reduction of CO2. Nevertheless, the crystal facet effects on the micro-scale mechanisms governing CO2 conversion on CdS remain elusive. This study theoretically investigates the electronic properties of hexagonal-phase (101), (001), and cubic-phase (111) CdS surfaces modified with diethylenetriamine (DETA). From a microscopic viewpoint, it elucidates the unique bonding characteristics of CO2 on different exposed facets of DETA/CdS and the formation mechanisms leading to products such as CO, HCOOH, CH2O, CH3OH, and CH4. Our findings reveal that the DETA/CdS(101) surface is the most stable, effectively adsorbing hydrogen and CO2 at varied Cd sites with a high selectivity towards CO production, thereby showing promise for syngas generation, albeit with potential yields of formic acid and methane. Conversely, DETA/CdS(001) and (111) primarily facilitate the reduction of CO2 to CH4. These discoveries offer theoretical insights into photochemical experiments involving CO2 reduction on CdS, shedding light on the influence of crystal facets on reaction pathways.
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| GB/T 7714 | Guo, Meiyan , Yang, Wanxiang , Li, Yi et al. Mechanistic study of DETA-modified CdS for carbon dioxide reduction [J]. | CATALYSIS SCIENCE & TECHNOLOGY , 2024 , 14 (24) : 7172-7181 . |
| MLA | Guo, Meiyan et al. "Mechanistic study of DETA-modified CdS for carbon dioxide reduction" . | CATALYSIS SCIENCE & TECHNOLOGY 14 . 24 (2024) : 7172-7181 . |
| APA | Guo, Meiyan , Yang, Wanxiang , Li, Yi , Zhang, Yongfan , Lin, Wei . Mechanistic study of DETA-modified CdS for carbon dioxide reduction . | CATALYSIS SCIENCE & TECHNOLOGY , 2024 , 14 (24) , 7172-7181 . |
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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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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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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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Creating useful chemicals or fuels from CO 2 is one of the most promising ways to reach carbon neutral. In this work, through the formation of Lewis acid sites, a string of boron-atom-coordinated Ru single -atom catalysts (SACs), namely RuB x N 4-x @TiN (x=0 - 4), were constructed, and their CO 2 reduction reaction (CO 2 RR) was systematically studied. The results show that o -RuB 2 N 2 @TiN, p -RuB 2 N 2 @TiN, and RuB 3 N 1 @TiN are able to efficiently inhibit the competitive hydrogen evolution reaction (HER) and activate CO 2 , with a potentialdetermining step lower than 0.7 eV and high selectivity for CH 4 generation. This work shows that the synergistic effect of B and Ru atoms are able to effectively improve the catalytic activity, which is expected to offer a possible tactic for the sensible creation of effective CO 2 RR catalysts.
Keyword ：
CO2 reduction CO2 reduction Coordination-tuned Coordination-tuned Density functional theory Density functional theory Lewis acid sites Lewis acid sites TiN TiN
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| GB/T 7714 | Pan, Junhui , Kong, Yuehua , Li, Yi et al. Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4) [J]. | JOURNAL OF CO2 UTILIZATION , 2024 , 84 . |
| MLA | Pan, Junhui et al. "Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4)" . | JOURNAL OF CO2 UTILIZATION 84 (2024) . |
| APA | Pan, Junhui , Kong, Yuehua , Li, Yi , Zhang, Yongfan , Lin, Wei . Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4) . | JOURNAL OF CO2 UTILIZATION , 2024 , 84 . |
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