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学者姓名：李毅
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CH3OH is the most desired product of photocatalytic CH4 conversion. The prominent metal-decorated photocatalyst is challenging in both high yield and selectivity for CH3OH products due to over-oxidation by center dot OH mechanism. Here, interstitial Zn is fabricated into ZniO to induce the formation of Zn atom island for rapid single electron reduction of O2 into center dot OOH instead of center dot OH for the selective combination with methyl into CH3OOH. AuPd alloy is simultaneously decorated on ZniO surface for tuning CH3OOH adsorption and reduction into CH3OH. The synergy of Zn atom island and AuPd alloy achieve a tandem reaction pathway (CH4 -> CH3OOH -> CH3OH) for an unprecedented CH3OH yield of 2444 mmol gAuPd-1 h-1 (or 8800 mu mol gcat-1 h-1) with 98.3% selectivity, which bypasses the center dot OH mechanism for tuning the high selectivity of CH3OH. An apparent quantum efficiency of 18.53% at 370 nm for CH4 conversion are super to the reported photocatalytic systems. Thus, this work provides the new strategy of the synergetic atom island and metal alloy photocatalysts through a tandem reaction pathway to mediate the photocatalytic selective oxidation of CH4 into the desired CH3OH.
Keyword ：
atom island atom island AuPd alloy AuPd alloy methanol selectivity methanol selectivity photocatalysis photocatalysis tandem reaction tandem reaction
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| GB/T 7714 | Xiao, Zhen , Shen, Jinni , Jiang, Jianing et al. Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH [J]. | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
| MLA | Xiao, Zhen et al. "Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH" . | ADVANCED FUNCTIONAL MATERIALS (2025) . |
| APA | Xiao, Zhen , Shen, Jinni , Jiang, Jianing , Zhang, Jiangjie , Liang, Shuqi , Han, Shitong et al. Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH . | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
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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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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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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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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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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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The size-selected copper single-cluster catalysts(SCCs) play a crucial role in catalyzing of CO2 hydrogenation. However, nature of size effect and hydrogenation mechanism is still unclear. Here, Density functional theory (DFT) calculations were performed to investigate activation and reaction mechanism of CO2 hydrogenation to methanol over copper single-clusters catalyst anchored on alpha-Al2O3(0001). Our results show that Cun(n = 1-9)/ Al2O3 catalysts significantly promote activation of CO2 in a bent configuration due to the synergistic interaction associated with Cun-Al2O3(0001) interfacial site. Bader charge analysis suggested electron transfer occurring from Cun-Al2O3(0001) interface to CO2, leading to negatively charged CO2. We find descriptors of deviation of CO2 bonds length and bonds angle, D-band center of Cun(n = 1-9) cluster that can well descript for determining activation degree of CO2. Especially, the Cu5/alpha-Al2O3(0001) has the best activity for CO2 hydrogenation among them. Furthermore, reaction mechanism of CO2 hydrogenation at Cu5/Al2O3 interface have been explored. Methanol synthesis takes formate route and direct C-O bond cleavage route competitive with rate-dominant step of HCOO* and HO* hydrogenation, respectively. While CO-hydrogenation produced by RWGS route is not feasible because of high activation barrier of formed CO intermediate(1.95 eV). This study will provide insight into designing and application of ultrahigh-performance Cu-based single-cluster catalysts for CO2 hydrogenation.
Keyword ：
CO2 hydrogenation CO2 hydrogenation Cu single-cluster catalyst Cu single-cluster catalyst Interfacial site Interfacial site Synergistic catalysis Synergistic catalysis
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| GB/T 7714 | Zhou, Hegen , Zhu, Jia , Jin, Hua et al. Interfacial synergistic catalysis of Cun single-cluster catalysts anchored on α-Al2O3(0001) for promoting hydrogenation of CO2 to methanol [J]. | MOLECULAR CATALYSIS , 2023 , 551 . |
| MLA | Zhou, Hegen et al. "Interfacial synergistic catalysis of Cun single-cluster catalysts anchored on α-Al2O3(0001) for promoting hydrogenation of CO2 to methanol" . | MOLECULAR CATALYSIS 551 (2023) . |
| APA | Zhou, Hegen , Zhu, Jia , Jin, Hua , Li, Yanli , Wang, Bin , Huang, Shuping et al. Interfacial synergistic catalysis of Cun single-cluster catalysts anchored on α-Al2O3(0001) for promoting hydrogenation of CO2 to methanol . | MOLECULAR CATALYSIS , 2023 , 551 . |
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Cd-doped ZrO2 catalyst has been found to have high selectivity and activity for CO2 hydrogenation to methanol. In this work, density functional theory calculations were carried out to investigate the microscopic mechanism of the reaction. The results show that Cd doping effectively promotes the generation of oxygen vacancies, which significantly activate the CO2 with stable adsorption configurations. Compared with CO2, gaseous H-2 adsorption is more difficult, and it is mainly dissociated and adsorbed on the surface as [H-Cd-H-O]* or [H-Zr-H-O]* compact ion pairs, with [H-Cd-H-O]* having the lower energy barrier. The reaction pathways of CO2 to methanol has been investigated, revealing the formate path as the dominated pathway via HCOO* to H2COO* and to H3CO*. The hydrogen anions, H-Cd* and H-Zr*, significantly reduce the energy barriers of the reaction.
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| GB/T 7714 | Zeng, Yabing , Yu, Jie , Li, Yi et al. First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2 [J]. | JOURNAL OF CHEMICAL PHYSICS , 2023 , 159 (21) . |
| MLA | Zeng, Yabing et al. "First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2" . | JOURNAL OF CHEMICAL PHYSICS 159 . 21 (2023) . |
| APA | Zeng, Yabing , Yu, Jie , Li, Yi , Zhang, Yongfan , Lin, Wei . First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2 . | JOURNAL OF CHEMICAL PHYSICS , 2023 , 159 (21) . |
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Although ionic liquids (ILs) are of prime interest for the synthesis of various nanomaterials, they are scarcely utilized for the polyhydrido copper(I) [Cu(I)H] clusters. Herein, two air-stable Cu(I)H clusters, [Cu8H6(dppy)(6)](NTf2)(2) (Cu8H6) and {Cu12H9(dppy)6[N(CN)(2)](3)} (Cu12H9), are synthesized in high yields for the first time from the ILs-driven conversion of an unprecedented cluster [Cu7H5(dppy)(6)](ClO4)(2) (Cu7H5) by a facile three-layers diffusion crystal (TLDC) method, strategically introducing IL-NTf2 and IL-N(CN)(2) as two types of unusual interfacial crystallized templates, respectively. Their structures are fully characterized by various spectroscopic methods and X-ray crystallography, which shows that the anion of IL plays an important role as an anion template and an anion ligand in controlling the structural conversion of Cu(I)H clusters. Their photophysical properties are also investigated, and it is found that all reported clusters exhibit red luminescence with ?(em) ranging from 600 to 690 nm.
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| GB/T 7714 | Huang, Qiu-Qin , Chen, Jian , Hu, Mei-Yue et al. Ionic Liquids-Driven Cluster-to-Cluster Conversion of Polyhydrido Copper(I) Clusters Cu7H5 to Cu8H6 and Cu12H9 [J]. | INORGANIC CHEMISTRY , 2023 , 62 (37) : 14998-15005 . |
| MLA | Huang, Qiu-Qin et al. "Ionic Liquids-Driven Cluster-to-Cluster Conversion of Polyhydrido Copper(I) Clusters Cu7H5 to Cu8H6 and Cu12H9" . | INORGANIC CHEMISTRY 62 . 37 (2023) : 14998-15005 . |
| APA | Huang, Qiu-Qin , Chen, Jian , Hu, Mei-Yue , Wang, Yu-Ling , Li, Yi , Fu, Fengfu et al. Ionic Liquids-Driven Cluster-to-Cluster Conversion of Polyhydrido Copper(I) Clusters Cu7H5 to Cu8H6 and Cu12H9 . | INORGANIC CHEMISTRY , 2023 , 62 (37) , 14998-15005 . |
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The adsorption and hydrogenation of carbon dioxide on gamma-Al2O3(110) surface-supported copper clusters of different sizes are investigated using density functional theory calculations. Our results show that the activation of CO2 is most obvious at the Cu/gamma-Al2O3 interface containing the size-selected Cu-4 cluster. It is interesting that the CO2 activation is more pronounced at the partially hydroxyl-covered interface. The catalytic mechanisms of CO2 conversion to methanol at the dry and hydroxylated Cu-4/gamma-Al2O3 interfaces via the formate route and the pathway initiated through the hydrogenation of carbon monoxide produced by the reverse water-gas shift reaction are further explored. On both interfaces, the formate pathway is identified as the preferred reaction pathway, in which the hydrogenation of HCOO to H2COO is the rate-limiting step (RLS). However, since the surface OH group can act as a hydrogen source in some elementary reactions, unlike the dry surface, the production of H2COOH species along the formate pathway is found at the hydroxylated interface. In addition, the introduction of OH at the interface leads to an increase in the kinetic barrier of the RLS, indicating that surface hydroxylation has a negative effect on the catalytic activity of CO2 conversion to CH3OH at the Cu/gamma-Al2O3 interface.
Keyword ：
CO2 conversion CO2 conversion Cu/Al2O3 interface Cu/Al2O3 interface DFT DFT reaction mechanism reaction mechanism surface hydroxylation surface hydroxylation
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| GB/T 7714 | Zhou, Hegen , Jin, Hua , Li, Yanli et al. Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation [J]. | CATALYSTS , 2023 , 13 (9) . |
| MLA | Zhou, Hegen et al. "Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation" . | CATALYSTS 13 . 9 (2023) . |
| APA | Zhou, Hegen , Jin, Hua , Li, Yanli , Li, Yi , Huang, Shuping , Lin, Wei et al. Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation . | CATALYSTS , 2023 , 13 (9) . |
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