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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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Tin (Sn)-based perovskite solar cells (PSCs) stand out as a promising low-toxicity alternative to lead (Pb)-based PSCs. However, their progress is hindered by oxygen-induced degradation and inherent crystal defects, challenging their efficiency and durability. Through density functional theory (DFT) calculations, it is found that oxyacid anions including HCOO-, HSO3-, and H2PO2- can strongly coordinate with the SnI2 precursor to form adducts. These complexes help inhibit Sn2+/Sn4+ oxidation in the precursor solution, slow down the crystallization process, and ultimately improve the crystal quality of CsSnI3. Moreover, these oxyacid anions bind to the iodine vacancies (IV) and alloy within the crystal lattice, thereby preventing oxygen molecules from generating detrimental superoxide ions at these sites. Electron structure analysis and nonadiabatic molecular dynamics (NAMD) simulations show that these anions not only eliminate trap states by disrupting the 5p-5p orbitals interaction of Sn atoms near IV, but also reduce the oscillation of key energy states and weaken nonadiabatic coupling (NAC). These effects collectively contribute to the extended lifetime of charge carriers. Notably, the charge carrier lifetime in the system passivated with H2PO2- is extended by more than 15 times. Consequently, the oxyacid anions are seen to synergistically enhance the performance of Sn-based PSCs.
Keyword ：
anti-oxidation anti-oxidation defect passivation defect passivation density functional theory calculations density functional theory calculations nonadiabatic molecular dynamics nonadiabatic molecular dynamics oxyacid anions oxyacid anions Tin-based perovskites Tin-based perovskites
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| GB/T 7714 | Lau, Guanghua , Xu, Hongli , Li, Yi et al. Theoretical Insight into the Oxyacid Anions Boost Tin-Based Perovskite Toward the Oxygen Contamination Avoidance and Charge Carrier Lifetime Extension [J]. | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
| MLA | Lau, Guanghua et al. "Theoretical Insight into the Oxyacid Anions Boost Tin-Based Perovskite Toward the Oxygen Contamination Avoidance and Charge Carrier Lifetime Extension" . | ADVANCED FUNCTIONAL MATERIALS (2025) . |
| APA | Lau, Guanghua , Xu, Hongli , Li, Yi , Ding, Kaining , Zhang, Yongfan , Lin, Wei . Theoretical Insight into the Oxyacid Anions Boost Tin-Based Perovskite Toward the Oxygen Contamination Avoidance and Charge Carrier Lifetime Extension . | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
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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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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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Stacking order critically influences the optoelectronic properties of 2D van der Waals materials. Here, first-principles calculations were performed to study the geometries, band structures, and second-harmonic generation (SHG) of hexagonal boron nitride (h-BN) bilayers constructed by the relative shifts and rotations between h-BN layers. Our results indicate that the stability, interlayer coupling, and band structures of h-BN bilayers are sensitive to the stacking orders. For interlayer sliding, the direction and size of lateral displacement obviously affect the band gap and components at the band edge. By contrast, the band structure of twisted h-BN bilayers is highly angle-dependent, and when the sum of twist angles in two moire superlattices is 60 degrees, they have similar band structures due to identical band folding. As for the second-order susceptibility, interlayer sliding tends to enhance the SHG intensity compared to that of the original AA stacking. When the incident angle of the pump light deviates from the normal direction of the h-BN bilayer, the change in lattice symmetry induced by interlayer sliding results in distinct variations in SHG patterns, thereby facilitating identification of the corresponding structures through polarization-resolved SHG spectroscopy. For twisted configurations, as the rotation angle increases from 0 to 60 degrees, the evolution of SHG intensity departs significantly from the coherent superposition model due to the strong exciton effects in h-BN bilayers. Although the interlayer rotation preserves the SHG polarization image, the experimental measurement of relative SHG intensity enables the determination of the rotation angle, which allows for distinguishing structures of twisted h-BN bilayers.
Keyword ：
band structure band structure first-principlescalculation first-principlescalculation hexagonal boron nitride (h-BN) hexagonal boron nitride (h-BN) second-harmonic generation second-harmonic generation stacking order stacking order
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| GB/T 7714 | Ma, Honglin , Yang, Chen , Ni, Bilian et al. Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride [J]. | ACS NANO , 2025 , 19 (17) : 16569-16583 . |
| MLA | Ma, Honglin et al. "Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride" . | ACS NANO 19 . 17 (2025) : 16569-16583 . |
| APA | Ma, Honglin , Yang, Chen , Ni, Bilian , Li, Yi , Huang, Shuping , Lin, Wei et al. Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride . | ACS NANO , 2025 , 19 (17) , 16569-16583 . |
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Preparing multi-color and multi-stimuli-responsive circularly polarized luminescence (CPL) materials and understanding the evolution of chirality through the visualized mode is still a challenge. Here, an encapsulation engineering approach of chiral metal-organic frameworks (MOFs) is proposed to confine guest emitters to realize multi-color and multi-stimuli-responsive CPL. Based on triplet-triplet energy transfer (TTET), white CPL and near-infrared circularly polarized room temperature phosphorescence (NIR-CPRTP) can be obtained by introducing the pyrene derivatives. With the introduction of the guest containing vinylpyrene group, the light- and thermal-responsive CPL with the signal inversion can be realized through the reversible [2+2] cycloaddition reaction between the ligand and guest triggered by visible light/ultraviolet light or heating. Furthermore, the excitation-dependent CPL is successfully achieved with the incorporation of excited state intramolecular proton transfer (ESIPT) molecules into nanopores. Importantly, the chirality magnification can be greatly enhanced through the chiral spatial confinement, the accurate host-guest single crystal structures of FLT@DCF-12 and FLT@LCF-12 provide the visualized mode to understand the mechanism of chirality transfer, amplification and responsiveness. White LED and multiple information display and encryption are further demonstrated. This breakthrough provides a new perspective to guest-encapsulated chiral MOFs and contributes to the construction of stimuli-responsive CPL-active materials.
Keyword ：
[2+2] cycloaddition [2+2] cycloaddition chiral metal-organic framework chiral metal-organic framework room temperature phosphorescence room temperature phosphorescence stimuli-responsive circularly polarized luminescence stimuli-responsive circularly polarized luminescence
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| GB/T 7714 | Zhang, Kun , Dan, Ni , Zhang, Ruo-Yu et al. Multi-Stimuli-Responsive Circularly Polarized Luminescence with Handedness Inversion and Near-Infrared Phosphorescence in Chiral Metal-Organic Framework Platform for White Light Emission and Information Encryption [J]. | ADVANCED SCIENCE , 2025 , 12 (18) . |
| MLA | Zhang, Kun et al. "Multi-Stimuli-Responsive Circularly Polarized Luminescence with Handedness Inversion and Near-Infrared Phosphorescence in Chiral Metal-Organic Framework Platform for White Light Emission and Information Encryption" . | ADVANCED SCIENCE 12 . 18 (2025) . |
| APA | Zhang, Kun , Dan, Ni , Zhang, Ruo-Yu , Wei, Jiaojiao , Tian, Rui-Xue , Zhang, Yongfan et al. Multi-Stimuli-Responsive Circularly Polarized Luminescence with Handedness Inversion and Near-Infrared Phosphorescence in Chiral Metal-Organic Framework Platform for White Light Emission and Information Encryption . | ADVANCED SCIENCE , 2025 , 12 (18) . |
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Covalent organic frameworks (COFs) containing dioxin-linkages are highly valued for their exceptional chemical stability, which is essential for practical use. However, research on dioxin-based COFs remains limited. Herein, a unique nonplanar 2D COF, designated as TCP-COF, constructed from catechol-porphyrin units interconnected by 1,4-dioxin bonds, exhibiting a staggered AAA stacking pattern, is presented. Remarkably, TCP-COF can undergo in situ exfoliation to produce ultrathin 2D nanosheets when it is utilized as a photocatalyst for hydrogen peroxide (H2O2) generation in water and air, without the need for additives. This exfoliation process is primarily driven by the distortion of porphyrin units and weak pi-pi interaction between adjacent layers in TCP-COF. The resultant ultrathin nanosheets significantly reinforce catalytic activity, achieving a photocatalytic H2O2 production rate of 3077 mu mol g(-1) h(-1). The mechanism underlying H2O2 photosynthesis is further explored through a combination of experimental analyses and theoretical calculations. This study provides valuable insights for the development of efficient COF-based photocatalysts for H2O2 evolution.
Keyword ：
catechol-porphyrin catechol-porphyrin covalent organic frameworks covalent organic frameworks dioxin linkage dioxin linkage H2O2 photosysnthesis H2O2 photosysnthesis photochemical exfoliation photochemical exfoliation
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| GB/T 7714 | Xiang, Ju-Qiang , He, Liang , Qiu, Mei et al. Rational Fabrication of a Robust, Exfoliatable Catechol-Porphyrin Covalent Network for Enhanced H2O2 Photosynthesis [J]. | SMALL , 2025 , 21 (14) . |
| MLA | Xiang, Ju-Qiang et al. "Rational Fabrication of a Robust, Exfoliatable Catechol-Porphyrin Covalent Network for Enhanced H2O2 Photosynthesis" . | SMALL 21 . 14 (2025) . |
| APA | Xiang, Ju-Qiang , He, Liang , Qiu, Mei , Zhang, Yongfan , Chen, Er-Xia , Lin, Qipu . Rational Fabrication of a Robust, Exfoliatable Catechol-Porphyrin Covalent Network for Enhanced H2O2 Photosynthesis . | SMALL , 2025 , 21 (14) . |
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In this study, we systematically investigated the performance of eight transition metal atom-loaded triazine-based graphitic carbon nitride (TM@TGCN) for the catalysis of 1,2-dichloroethane (1,2-DCE) dechlorination reaction (DCEDR) by density functional theory calculations. Through the five-step screening method, the suitable catalysts, respectively, applicable to the generation of vinyl chloride (CH2CHCl), ethylene (CH2CH2), and ethane (CH3CH3) were finally determined. The limiting potential of Fe@TGCN for reducing 1,2-DCE to CH3CH3 is lower, at -0.47 V (gauche-C2H4Cl2) and -0.50 V (trans-C2H4Cl2), respectively. The activity mechanism indicates that Fe@TGCN is at the vertex of the volcano plot, confirming that the intensity of its interaction with the reactants is in optimal equilibrium. In addition, we further examined the influence of hydroxyl modification on the selectivity of DCEDR. The results show that hydroxyl modification significantly weakens the adsorption strength of intermediates (such as *CH2CH2Cl) through a steric hindrance effect and electron delocalization, as well as reduces the desorption energy of CH2CH2 and enhances its selectivity. This study provides theoretical guidance for the rational design of DCEDR electrocatalysts and reveals the key role of ligand modification strategies in regulating the reaction pathway.
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| GB/T 7714 | Xue, Huanglan , Huang, Yu , Li, Yi et al. Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination [J]. | JOURNAL OF CHEMICAL PHYSICS , 2025 , 163 (8) . |
| MLA | Xue, Huanglan et al. "Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination" . | JOURNAL OF CHEMICAL PHYSICS 163 . 8 (2025) . |
| APA | Xue, Huanglan , Huang, Yu , Li, Yi , Zhang, Yongfan , Lin, Wei . Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination . | JOURNAL OF CHEMICAL PHYSICS , 2025 , 163 (8) . |
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Increasing the active sites upon single-atom catalysts is an optional strategy to increase the catalyst efficiency. In this study, the loading of three and four Group VIII and Group IB transition metal (TM) atoms on poly(triazine imide) (PTI) nanosheets was firstly explored. Meanwhile, comprehensive first-principles investigations were carried out to explore their structural stability, electronic properties, and catalytic performances in the context of the hydrogen evolution reaction (HER). Our results indicate that 11 catalysts are suitable candidates for HER applicability among the total 38 catalysts. Notably, the 4TM@H-PTI catalysts have more active sites than 3TM@H-PTI and show more effective electron transfer with the substrate. Consequently, the 4TM@H-PTI catalysts can be regarded as novel and highly prospective candidates for HER applications. The present work provides valuable insights and paves the way for the design of co-catalysts on PTI that are both low-cost and high-performance, potentially creating novel opportunities for progress within the realm of photocatalysis and sustainable energy.
Keyword ：
Crystalline carbon nitride Crystalline carbon nitride Density functional theory calculations Density functional theory calculations Hydrogen evolution reaction Hydrogen evolution reaction Poly(triazine imide) Poly(triazine imide) Transition metal clusters Transition metal clusters
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| GB/T 7714 | Kong, Jing , Li, Yi , Zhang, Yongfan et al. Theoretical insight on transition metal cluster-loaded crystalline carbon nitride for hydrogen evolution reactions [J]. | MOLECULAR CATALYSIS , 2025 , 583 . |
| MLA | Kong, Jing et al. "Theoretical insight on transition metal cluster-loaded crystalline carbon nitride for hydrogen evolution reactions" . | MOLECULAR CATALYSIS 583 (2025) . |
| APA | Kong, Jing , Li, Yi , Zhang, Yongfan , Lin, Wei . Theoretical insight on transition metal cluster-loaded crystalline carbon nitride for hydrogen evolution reactions . | MOLECULAR CATALYSIS , 2025 , 583 . |
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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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