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学者姓名：李毅
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Abstract ：
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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Photocatalytic methane conversion into liquid oxygenates using O-2 oxidants provides a promising approach for high-value chemicals. The generation of reactive oxygen species and their reaction pathway are key to determine the oxygenate selectivity. Here, an interstitial Zn-i defect ZnO (ZnO(Zn-i)) is developed through thermal decomposition of the ZnO2 precursor. Zn-i favors the O-2 adsorption at a terminal adsorption configuration and induces effectively the conversion O-2 into the desired center dot OOH instead of center dot OH for improving the yield and selectivity of oxygenates. For comparison, O-2 adsorbed in a lateral configuration tends to be converted into excessive center dot OH on the typical Au/ZnO. As a result, ZnO(Zn-i) shows the liquid oxygenates yield of 6080 mu mol g(-1) with 98.6% selectivity, which leads to 10 times lower than Au/ZnO for CO2 release of overoxidation. This work provides a pathway for O-2 adsorption and activation to regulate the photocatalytic CH4 oxidation conversion into liquid oxygenates.
Keyword ：
defects defects interstitial zinc interstitial zinc methane conversion methane conversion oxygen activation oxygen activation selectivity selectivity
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| GB/T 7714 | Xiao, Zhen , Wan, Zhenyu , Zhang, Jiangjie et al. Interstitial Zinc Defects Enriched ZnO Tuning O2 Adsorption and Conversion Pathway for Superior Photocatalytic CH4 Oxygenation [J]. | ACS CATALYSIS , 2024 . |
| MLA | Xiao, Zhen et al. "Interstitial Zinc Defects Enriched ZnO Tuning O2 Adsorption and Conversion Pathway for Superior Photocatalytic CH4 Oxygenation" . | ACS CATALYSIS (2024) . |
| APA | Xiao, Zhen , Wan, Zhenyu , Zhang, Jiangjie , Jiang, Jianing , Li, Dongmiao , Shen, Jinni et al. Interstitial Zinc Defects Enriched ZnO Tuning O2 Adsorption and Conversion Pathway for Superior Photocatalytic CH4 Oxygenation . | ACS CATALYSIS , 2024 . |
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One way to efficiently store, transport, and utilize hydrogen is to convert it into liquid ammonia (NH3). Exploring low-cost and high-efficiency electrocatalysts for liquid ammonia oxidation reaction (AOR) is critical in devel-oping hydrogen production fuel cells. Here, we have investigated the catalytic electro-oxidation of liquid ammonia on surfaces of transition metal dimer anchored in g-CN (TM2@g-CN) monolayer to derive insights into the reaction mechanism and evaluate the catalystic activity. Our results show that the mechanism proposed by Gerischer and Mauerer is kinetically preferred. Furthermore, Fe2, Co2, Ru2, Rh2, and Ir2 anchored in g-CN monolayer exhibit high AOR catalytic activity. In particular, Rh and Ir atoms exhibit excellent performance for hydrogen evolution reaction (HER), indicating that they can be used as the efficient bifunctional catalysts to-wards ammonia splitting for production H2. Remarkably, by regulating TM atoms with different d-electron numbers, the d-band center (epsilon d) of TM atoms on TM2@g-CN can be turned and utilized to predict AOR per-formance, which provides a theoretical guideline for the design of advanced AOR electrocatalysts.
Keyword ：
Ammonia decomposition Ammonia decomposition DFT DFT Electrocatalysis Electrocatalysis g-CN g-CN Transition metals Transition metals
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| GB/T 7714 | Zhong, Jing-Jing , Huang, Shi-Ping , Gu, Jia-Fang et al. Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition [J]. | APPLIED SURFACE SCIENCE , 2023 , 609 . |
| MLA | Zhong, Jing-Jing et al. "Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition" . | APPLIED SURFACE SCIENCE 609 (2023) . |
| APA | Zhong, Jing-Jing , Huang, Shi-Ping , Gu, Jia-Fang , Li, Yi , Ding, Kai-Ning , Zhang, Yong-Fan et al. Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition . | APPLIED SURFACE SCIENCE , 2023 , 609 . |
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To explain the huge difference in the second harmonic generation (SHG) response of two novel interpenetrated metal-organic frameworks (MOFs) that consist of Zn2+ ions coordinated to the trans-2-(4-pyridyl)-4-vinylbenzoate (pvb) ligand, eightfold interpenetrated Zn(pvb)2 (M1) and sevenfold interpenetrated [Zn(pvb)2]center dot DMF (M2), first-principles calculations were performed to study the geometries, band structures, and various linear and second-order nonlinear optical properties of M1 and M2 and two other hypothetical Zn-MOFs. Our results indicate that the structural transformation from M2 to M1 by the loss of the DMF guest is energetically favorable, and the M1 compound with the most tightly packed structure has the largest dielectric constant. For MOFs with the same order of interpenetration, the presence of the DMF guest has a small effect on the optical anisotropy of the system. Due to the different coordination environments of two kinds of Zn atoms, eightfold interpenetrated M1 shows more significant optical anisotropy than M2, and correspondingly, the range of phase matchability of M1 (>863 nm) is wider than that of M2 (>1126 nm). This means that at an experimental wavelength of 950 nm, M1 has a favorable phase-matching feature and displays strong SHG response, while the phase-mismatched behavior of M2 with sevenfold interpenetration leads to a weak SHG signal. Therefore, the difference in the interpenetrated structure induced by the guest DMF solvent is the main reason for the giant deviation in SHG intensity between M1 and M2 compounds. The present work provides new insights into how the phase-matching ability can be tuned by switching of the degree of interpenetration to enhance SHG response of MOFs.
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| GB/T 7714 | Ma, Honglin , Jin, Hongwei , Li, Yanli et al. Tuning of Second-Harmonic Generation in Zn-Based Metal-Organic Frameworks by Controlling the Structural Interpenetrations: A First- Principles Investigation [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2023 , 127 (4) : 2058-2068 . |
| MLA | Ma, Honglin et al. "Tuning of Second-Harmonic Generation in Zn-Based Metal-Organic Frameworks by Controlling the Structural Interpenetrations: A First- Principles Investigation" . | JOURNAL OF PHYSICAL CHEMISTRY C 127 . 4 (2023) : 2058-2068 . |
| APA | Ma, Honglin , Jin, Hongwei , Li, Yanli , Ni, Bilian , Li, Yi , Huang, Shuping et al. Tuning of Second-Harmonic Generation in Zn-Based Metal-Organic Frameworks by Controlling the Structural Interpenetrations: A First- Principles Investigation . | JOURNAL OF PHYSICAL CHEMISTRY C , 2023 , 127 (4) , 2058-2068 . |
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Nanoribbon construction and modification with functional groups are important methods to improve the performance of photocatalysts. In this paper, density functional theory (DFT) calculations are applied to assess the electron absorption capacity of different model structures in the photocatalytic CO2 reduction reaction (CO2RR), i.e., melon-based carbon nitride nanoribbons (MNRs) and edge-modified melon-based carbon nitride nanoribbons (X-MNRs, X = NO2, CF3, CN, CHO, F, Cl, CRCH, OH, SH, CH3, and H). It is found that X-MNRs (X = NO2, CN, CHO, CCH, OH, and H) have a significantly reduced band gap. Meanwhile, the VBM and CBM are effectively separated with the same optical absorption wavelength range, agreeing with the experimental observations. More importantly, the Gibbs free energy difference of the CO2RR rate-determining step is greatly reduced in MNRs, CHO-MNRs, CN-MNRs etc. with the formation of CO or HCOOH. The mechanism investigation indicates that the materials design via edge-group modification can optimize the CO2RR process.
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| GB/T 7714 | Liu, Shaohua , Li, Yi , Zhang, Yongfan et al. Materials design of edge-modified polymeric carbon nitride nanoribbons for the photocatalytic CO2 reduction reaction [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (14) : 9901-9908 . |
| MLA | Liu, Shaohua et al. "Materials design of edge-modified polymeric carbon nitride nanoribbons for the photocatalytic CO2 reduction reaction" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 . 14 (2023) : 9901-9908 . |
| APA | Liu, Shaohua , Li, Yi , Zhang, Yongfan , Lin, Wei . Materials design of edge-modified polymeric carbon nitride nanoribbons for the photocatalytic CO2 reduction reaction . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (14) , 9901-9908 . |
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Polycyclic indoles are widely found in natural products and pharmaceutical molecules, and have a wide range of applications in the pharmaceutical, pesticide and dye industries. Although considerable development has been made in the synthesis of indole polycycles, it is still of great scientific interest and value to explore more efficient and milder experimental strategies for the synthesis of highly-functionalized polycyclic indoles. Herein, a one-step radical tandem cyclization reaction to synthesize difluoroalkylindoles with quaternary carbon centers by using difluorobromoesters as the fluorine source and 3-alkenyl indoles as the substrates under visible light-catalyzed conditions was developed. The method is easy-to-operate and mild in conditions, with a wide range of substrate adaptability and good yields, providing a green and efficient synthetic route for fluorine-containing polycyclic indoles.
Keyword ：
cascade cyclization cascade cyclization difluoroalkylation difluoroalkylation polycyclic indole polycyclic indole radical reaction radical reaction visible light catalysis visible light catalysis
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| GB/T 7714 | Zhao Jinxiao , Wei Tonghui , Ke Sen et al. Visible Light-Catalyzed Synthesis of Difluoroalkylated Polycyclic Indoles [J]. | CHINESE JOURNAL OF ORGANIC CHEMISTRY , 2023 , 43 (3) : 1102-1114 . |
| MLA | Zhao Jinxiao et al. "Visible Light-Catalyzed Synthesis of Difluoroalkylated Polycyclic Indoles" . | CHINESE JOURNAL OF ORGANIC CHEMISTRY 43 . 3 (2023) : 1102-1114 . |
| APA | Zhao Jinxiao , Wei Tonghui , Ke Sen , Li Yi . Visible Light-Catalyzed Synthesis of Difluoroalkylated Polycyclic Indoles . | CHINESE JOURNAL OF ORGANIC CHEMISTRY , 2023 , 43 (3) , 1102-1114 . |
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Due to the difficulty of developing noble materials for large-scale applications, transition metal oxide materials have become popular alternatives for the hydrogen evolution reaction. However, compared to commercial Pt/C, poor conductivity and hydrogen evolution activity are common for transition metal oxides, including WO3(-x)based semiconductors, so it is therefore necessary to ameliorate the electrode self-properties to be suitable for H2 production. Here, different ratios of S(2- )and Ni2+ salts are introduced into hexagonal WO3 and Ni(0.4)WO3(-x)S(x) is prepared successfully after oxygen vacancies and W-O-S and Ni-W-O bonds are formed on the surface of the Ni(0.4)WO3(-x)S(x) nanorods. The X-ray photoelectron, Raman and electrochemical impedance spectroscopy results show that the incorporation of Ni and S atoms can increase the number of oxygen vacancies and the conductivity for hydrogen evolution, simultaneously demonstrating that the W-O-S and Ni-W-O bonds are the main active sites of the Ni(0.4)WO3(-x)S(x )nanorods. Density functional theory calculations further indicate that the & UDelta;GH* of NiWO3-xSx is closer to 20 % commercial Pt/C. The Tafel slope reduces to 87.3 mV/dec when approaching the Volmer-Heyrovsky kinetic mechanism reaction. Finally, the onset potential is 53 mV. The overpotential is 173 mV at 10 mA/cm2, which is 68 % lower compared to hexagonal WO3.
Keyword ：
Doping and loading Doping and loading Electrocatalysis Electrocatalysis Hydrogen Hydrogen In -situ Raman In -situ Raman Tungsten oxides Tungsten oxides
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| GB/T 7714 | Jiang, Haishun , Chen, Wenjie , Wang, Xu et al. Tailoring the oxygen vacancies and electronic structures of the hex-WO3 (100) crystal plane with heteroatoms for enhanced hydrogen evolution performance [J]. | APPLIED SURFACE SCIENCE , 2023 , 615 . |
| MLA | Jiang, Haishun et al. "Tailoring the oxygen vacancies and electronic structures of the hex-WO3 (100) crystal plane with heteroatoms for enhanced hydrogen evolution performance" . | APPLIED SURFACE SCIENCE 615 (2023) . |
| APA | Jiang, Haishun , Chen, Wenjie , Wang, Xu , Ma, Hong-lin , Li, Yi , Tang, Jing . Tailoring the oxygen vacancies and electronic structures of the hex-WO3 (100) crystal plane with heteroatoms for enhanced hydrogen evolution performance . | APPLIED SURFACE SCIENCE , 2023 , 615 . |
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Developing bifunctional electrocatalysts with abundant reserves and efficient performance is significant for alkaline water electrolysis. Herein, the antiperovskite nitride (FexCu1-x)4N particles anchored on the surface of Cu2O nanosheets have been synthesized by one-step solution combustion synthesis with the assistance of KCl. The (FexCu1-x)4N interacts with Cu2O in the form of p-n junction. Such an assembly effectively promotes the charge transfer under the interval built-in field, which can regulate the electronic densities to greatly increase the reaction kinetics and available active sites. Moreover, the electrocatalysts experience the different structural evolution during HER and OER process. The in-situ reconstructed species possess a proper free energy of adsorbed intermediates for highly efficient bifunctional electrocatalysis via DFT calculation. The optimal (Fe1xCux)4N-Cu2O heterostructure couples show a superior bifunctional performance for water electrolysis, with a low cell voltage of 1.57 V at 10 mA cm-2 and nearly 100 % Faraday efficiency, surpassing the benchmark precious metal couples.
Keyword ：
Antiperovskite nitride Antiperovskite nitride Heterostructure electrocatalysts Heterostructure electrocatalysts Reconstruction Reconstruction Water splitting Water splitting
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| GB/T 7714 | Wang, Manli , Zheng, Xuan , Li, Yi et al. KCl-assisted rapid and low-cost synthesis of antiperovskite (Fe1-xCux)4N anchored on Cu2O nanosheets for highly efficient electrochemical overall water splitting [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 460 . |
| MLA | Wang, Manli et al. "KCl-assisted rapid and low-cost synthesis of antiperovskite (Fe1-xCux)4N anchored on Cu2O nanosheets for highly efficient electrochemical overall water splitting" . | CHEMICAL ENGINEERING JOURNAL 460 (2023) . |
| APA | Wang, Manli , Zheng, Xuan , Li, Yi , Zou, Zehua , Ling, Yun , Wang, Qingxiang . KCl-assisted rapid and low-cost synthesis of antiperovskite (Fe1-xCux)4N anchored on Cu2O nanosheets for highly efficient electrochemical overall water splitting . | CHEMICAL ENGINEERING JOURNAL , 2023 , 460 . |
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Background: Drug-resistant microbes pose a global health concern, requiring the urgent development of effective antibacterial agents and strategies in clinical practice. Therefore, there is an urgent need to explore novel antibacterial materials to effectively eliminate bacteria. The synthesis of quaternary phosphonium salt in haloargentate systems, wherein the phosphorus atom is represented in a cationic form, is a possible strategy for the development of antibacterial materials.Methods: Using (triphenyl)phosphonium-based quaternary phosphorus salts with different spacer lengths (n=2, 4, 6) as a template, we designed three kinds of quaternary phosphorus salts as effective antibacterial agents against drug-resistant bacteria.Results: The synthesized quaternary phosphorus salt of (1,4-DBTPP)Br2 effectively prevented the formation of the bacterial biofilms, and degraded bacterial membranes and cell walls by promoting the production of reactive oxygen species, which exhibited effective therapeutic effects in a rat model of a superficial wound infected with methicillin-resistant Staphylococcus aureus. Conclusion: The quaternary phosphorus salt (1,4-DBTPP)Br2 demonstrated hemocompatibility and low toxicity, revealing its potential in the treatment of clinical infections.
Keyword ：
antibacterial antibacterial biocompatible biocompatible quaternary phosphorus salts quaternary phosphorus salts reactive oxygen species reactive oxygen species wound infection therapy wound infection therapy
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| GB/T 7714 | Shi, Liang-Wen , Zhuang, Quan-Quan , Wang, Tai-Qin et al. Synthetic Antibacterial Quaternary Phosphorus Salts Promote Methicillin-Resistant Staphylococcus aureus-Infected Wound Healing [J]. | INTERNATIONAL JOURNAL OF NANOMEDICINE , 2023 , 18 : 1145-1158 . |
| MLA | Shi, Liang-Wen et al. "Synthetic Antibacterial Quaternary Phosphorus Salts Promote Methicillin-Resistant Staphylococcus aureus-Infected Wound Healing" . | INTERNATIONAL JOURNAL OF NANOMEDICINE 18 (2023) : 1145-1158 . |
| APA | Shi, Liang-Wen , Zhuang, Quan-Quan , Wang, Tai-Qin , Jiang, Xian-Dong , Liu, Yue , Deng, Jing-Wen et al. Synthetic Antibacterial Quaternary Phosphorus Salts Promote Methicillin-Resistant Staphylococcus aureus-Infected Wound Healing . | INTERNATIONAL JOURNAL OF NANOMEDICINE , 2023 , 18 , 1145-1158 . |
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First-principles calculations were performed to explore the detailed reaction mechanisms of CO2 conversion to methanol over two size-selected copper clusters supported on the TiC(001) surface, in which three potential routes including the formate, the reverse water-gas-shift (RWGS) + CO-hydrogenation, and the C-O bond cleavage pathways were considered. Our findings show that the adsorption and migration of hydrogen atoms have obvious impact on the catalytic activity for CO2 conversion. The limited size of the active site of small Cu cluster with a planar configuration results in that the formate route is difficult to occur because the creation of H2COOH* intermediate requires the spillover of H atoms from the substrate to the active center by overcoming a high kinetic barrier. On the contrary, the polyhedron structure in the large Cu cluster can act as a reservoir for the hydrogen adsorption, making it possible to produce methanol via the formate pathway. Although the RWGS + CO-hydrogenation pathway is identified as the preferred reaction pathway on both surfaces, the relatively strong binding of hydrogen on the large copper cluster causes difficulty in the migration of H toward the reaction intermediate. The results of microkinetic simulations indicate that the rate-limiting steps are sensitive to cluster size, and small Cu cluster exhibits better catalytic activity for the conversion of CO2 to CH3OH.
Keyword ：
carbide surface carbide surface CO2 conversion CO2 conversion Density functional theory Density functional theory Metal Metal Microkinetic simulations Microkinetic simulations Reaction mechanism Reaction mechanism
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| GB/T 7714 | Li, Yanli , Chen, Dengning , Fang, Zhongpu et al. Unveiling the role of adsorbed hydrogen in tuning the catalytic activity of CO2 conversion to methanol at Cu/TiC surfaces [J]. | JOURNAL OF CO2 UTILIZATION , 2023 , 72 . |
| MLA | Li, Yanli et al. "Unveiling the role of adsorbed hydrogen in tuning the catalytic activity of CO2 conversion to methanol at Cu/TiC surfaces" . | JOURNAL OF CO2 UTILIZATION 72 (2023) . |
| APA | Li, Yanli , Chen, Dengning , Fang, Zhongpu , Zhou, Hegen , Zhu, Jia , Li, Yi et al. Unveiling the role of adsorbed hydrogen in tuning the catalytic activity of CO2 conversion to methanol at Cu/TiC surfaces . | JOURNAL OF CO2 UTILIZATION , 2023 , 72 . |
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