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学者姓名：李娟
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Abstract ：
The local structure of the metal single-atom site is closely related to the catalytic activity of metal single-atom catalysts(SACs).However,constructing SACs with homogeneous metal active sites is a challenge due to the surface heterogeneity of the conventional support.Herein,we prepared two Rh1/CeO2 SACs(0.5Rh1/r-CeO2 and 0.5Rh1/c-CeO2,respectively)using two shaped CeO2(rod and cube)exposing different facets,i.e.,CeO2(111)and CeO2(100).In CO oxidation reaction,the T100 of 0.5Rh1/r-CeO2 SACs is 120 ℃,while the T100 of 0.5Rh1/c-CeO2 SACs is as high as 200 ℃.Via in-situ CO diffuse reflectance infrared Fourier transform spectroscopy(CO-DRIFTS),we found that the proximity between OH group and Rh single atom on the plane surface plays an important role in the catalytic activity of Rh1/CeO2 SAC system in CO oxidation.The Rh single atom trapped at the CeO2(111)crystal surface forms the Rh1(OH)adjacent species,which is not found on the CeO2(100)crystal surface at room temperature.Furthermore,during CO oxidation,the OH group far from Rh single atom on the 0.5Rh1/c-CeO2 disappears and forms Rh1(OH)adjacent species when the temperature is above 150 ℃.The formation of Rh1(OH)adjacentCO intermediate in the reaction is pivotal for the excellent catalytic activity,which explains the difference in the catalytic activity of Rh single atoms on two different CeO2 planes.The formed Rh1(OH)adjacent-O-Ce structure exhibits good stability in the reducing atmosphere,maintaining the Rh atomic dispersion after CO oxidation even when pre-reduced at high temperature of 500 ℃.Density functional theory(DFT)calculations validate the unique activity and reaction path of the intermediate Rh1(OH)adjacentCO species formed.This work demonstrates that the proximity between metal single atom and hydroxyl can determine the formation of active intermediates to affect the catalytic performances in catalysis.
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| GB/T 7714 | Danfeng Wu , Shuyun Zhou , Congcong Du et al. The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts [J]. | 纳米研究（英文版） , 2024 , 17 (1) : 397-406 . |
| MLA | Danfeng Wu et al. "The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts" . | 纳米研究（英文版） 17 . 1 (2024) : 397-406 . |
| APA | Danfeng Wu , Shuyun Zhou , Congcong Du , Juan Li , Jianyu Huang , Hong-xia Shen et al. The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts . | 纳米研究（英文版） , 2024 , 17 (1) , 397-406 . |
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Two-dimensional molybdenum carbide (2D-Mo2C) is thought to be promising for catalytic hydrogenation of CO2 to CH4, but little is known about its catalytic reaction mechanism. In this work, we investigate the hydrogenation of CO2 to CH4 on 2D-Mo2C using density functional theory. Our calculations show that Mo on the surface can efficiently decompose CO2 to CO and O, and also H2 to H. The hydrogenation of CO produces CHO that is readily deoxygenated to CH, and CH is selectively hydrogenated to produce CH4. Interestingly, the embedded Ir1 on 2D-Mo2C can act as a single-atom promoter to improve the performance of CO2 methanation, while on the other hand maintaining its high selectivity for CH4. This work provides insight into the mechanism of 2D-Mo2C-catalyzed CO2 methanation reactions and suggests a strategy to improve the performance of such catalysts through single-atom promoters. & COPY; 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
Keyword ：
2D-Mo 2 C 2D-Mo 2 C CO 2 methanation CO 2 methanation Density functional theory Density functional theory Reaction mechanism Reaction mechanism Selectivity Selectivity
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| GB/T 7714 | Li, Juan , Wan, Qiang , Dong, Hui et al. Computational study of CO2 methanation over two-dimensional molybdenum carbide catalysts [J]. | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2023 , 48 (64) . |
| MLA | Li, Juan et al. "Computational study of CO2 methanation over two-dimensional molybdenum carbide catalysts" . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 48 . 64 (2023) . |
| APA | Li, Juan , Wan, Qiang , Dong, Hui , Lin, Sen . Computational study of CO2 methanation over two-dimensional molybdenum carbide catalysts . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2023 , 48 (64) . |
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CO2 hydrogenation to methane is gaining increasing interest as one of the most promising ways to store intermittent renewable energy in the form of chemical fuels. Ni particles supported on CeO2 represent a highly efficient, stable and inexpensive catalyst for this reaction. Herein, Ni-doped CeO2 nanoparticles were tested for CO2 methanation showing an extremely high Ni mass-specific activity and CH4 selectivity. Operando characterization reveals that this performance is tightly associated with ionic Ni and Ce3+ surface sites, while formation of metallic Ni does not seem to considerably promote the reaction. Theoretical calculations confirmed the stability of interstitial ionic Ni sites on ceria surfaces and highlighted the role of Ce-O frustrated Lewis pair (FLP), Ni-O classical Lewis pair (CLP) and Ni-Ce pair sites to the activation of H-2 and CO2 molecules. To a large extent, the theoretical predictions were validated by in situ spectroscopy under H-2 and CO2 : H-2 gaseous environments.
Keyword ：
CO2 Hydrogenation CO2 Hydrogenation Frustrated Lewis Pair Frustrated Lewis Pair Ni-Doped CeO2 Ni-Doped CeO2 Operando Spectroscopy Operando Spectroscopy
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| GB/T 7714 | Barreau, Mathias , Salusso, Davide , Li, Juan et al. Ionic Nickel Embedded in Ceria with High Specific CO2 Methanation Activity [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2023 , 62 (25) . |
| MLA | Barreau, Mathias et al. "Ionic Nickel Embedded in Ceria with High Specific CO2 Methanation Activity" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 62 . 25 (2023) . |
| APA | Barreau, Mathias , Salusso, Davide , Li, Juan , Zhang, Jinming , Borfecchia, Elisa , Sobczak, Kamil et al. Ionic Nickel Embedded in Ceria with High Specific CO2 Methanation Activity . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2023 , 62 (25) . |
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The local structure of the metal single-atom site is closely related to the catalytic activity of metal single-atom catalysts (SACs). However, constructing SACs with homogeneous metal active sites is a challenge due to the surface heterogeneity of the conventional support. Herein, we prepared two Rh-1/CeO2 SACs (0.5Rh(1)/r-CeO2 and 0.5Rh(1)/c-CeO2, respectively) using two shaped CeO2 (rod and cube) exposing different facets, i.e., CeO2 (111) and CeO2 (100). In CO oxidation reaction, the T-100 of 0.5Rh(1)/r-CeO2 SACs is 120 degrees C, while the T-100 of 0.5Rh(1)/c-CeO2 SACs is as high as 200 degrees C. Via in-situ CO diffuse reflectance infrared Fourier transform spectroscopy (CO-DRIFTS), we found that the proximity between OH group and Rh single atom on the plane surface plays an important role in the catalytic activity of Rh-1/CeO2 SAC system in CO oxidation. The Rh single atom trapped at the CeO2 (111) crystal surface forms the Rh-1(OH)(adjacent) species, which is not found on the CeO2 (100) crystal surface at room temperature. Furthermore, during CO oxidation, the OH group far from Rh single atom on the 0.5Rh(1)/c-CeO2 disappears and forms Rh-1(OH)(adjacent) species when the temperature is above 150 degrees C. The formation of Rh-1(OH)(adjacent)CO intermediate in the reaction is pivotal for the excellent catalytic activity, which explains the difference in the catalytic activity of Rh single atoms on two different CeO2 planes. The formed Rh-1(OH)(adjacent)-O-Ce structure exhibits good stability in the reducing atmosphere, maintaining the Rh atomic dispersion after CO oxidation even when pre-reduced at high temperature of 500 degrees C. Density functional theory (DFT) calculations validate the unique activity and reaction path of the intermediate Rh-1(OH)(adjacent)CO species formed. This work demonstrates that the proximity between metal single atom and hydroxyl can determine the formation of active intermediates to affect the catalytic performances in catalysis.
Keyword ：
coordination structure coordination structure CO oxidation CO oxidation crystal plane crystal plane proximity of Rh and hydroxyl proximity of Rh and hydroxyl Rh-1/CeO2 single-atom catalyst Rh-1/CeO2 single-atom catalyst
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| GB/T 7714 | Wu, Danfeng , Zhou, Shuyun , Du, Congcong et al. The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts [J]. | NANO RESEARCH , 2023 , 17 (1) : 397-406 . |
| MLA | Wu, Danfeng et al. "The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts" . | NANO RESEARCH 17 . 1 (2023) : 397-406 . |
| APA | Wu, Danfeng , Zhou, Shuyun , Du, Congcong , Li, Juan , Huang, Jianyu , Shen, Hong-xia et al. The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts . | NANO RESEARCH , 2023 , 17 (1) , 397-406 . |
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NiS is deposited on the surface of hexagonal ZnIn2S4 via a hydrothermal method and the as-obtained NiS/ZnIn2S4 nanocomposite shows superior activity for photocatalytic dehydrogenative coupling of amines to produce imines, with simultaneous generation of hydrogen under visible light. The superior performance over NiS/ZnIn2S4 for photocatalytic dehydrogenative coupling of benzylamine to produce N-benzylidenebenzylamine can not only be ascribed to NiS, which acts as a cocatalyst to promote the charge transfer and hydrogen evolution, but also attributed to its strong adsorption toward benzylamine and its relatively weak adsorption toward the product, which is also proved by density functional theory calculations. This study not only provides an efficient, green, and cost-effective strategy to produce imines, but also demonstrates that the adsorption of the photocatalyst toward the reactants and the products is an important issue that should be considered in a photocatalytic reaction.
Keyword ：
amines amines hydrogen hydrogen imines imines NiS NiS photocatalytic dehydrogenative coupling photocatalytic dehydrogenative coupling ZnIn2S4 ZnIn2S4
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| GB/T 7714 | Qin, Yuhuan , Li, Juan , Chen, Li et al. Efficient Visible-Light-Initiated Dehydrogenative Coupling of Amines for Coproduction of Imines and Hydrogen over NiS/ZnIn2S4 [J]. | SOLAR RRL , 2022 , 7 (3) . |
| MLA | Qin, Yuhuan et al. "Efficient Visible-Light-Initiated Dehydrogenative Coupling of Amines for Coproduction of Imines and Hydrogen over NiS/ZnIn2S4" . | SOLAR RRL 7 . 3 (2022) . |
| APA | Qin, Yuhuan , Li, Juan , Chen, Li , Lin, Sen , Li, Zhaohui . Efficient Visible-Light-Initiated Dehydrogenative Coupling of Amines for Coproduction of Imines and Hydrogen over NiS/ZnIn2S4 . | SOLAR RRL , 2022 , 7 (3) . |
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In this work, we investigated the methanol steam reforming (MSR) reaction (CH3OH+H2O -> CO2+3H(2)) catalyzed by alpha-MoC by means of density functional theory calculations. The adsorption behavior of the relevant intermediates and the kinetics of the elementary steps in the MSR reaction are systematically investigated. The results show that, on the alpha-MoC(100) surface, the O-H bond cleavage of CH3OH leads to CH3O, which subsequently dehydrogenate-, to CH2O. Then, the formation of CH2OOH between CH2O and OH is favored over the decomposition to CHO and H. The sequential dehydrogenation of CH2OOH results in a high selectivity for CO2. In contrast, the over-strong adsorption of the CH2O intermediate on the alpha-MoC(111) surface leads to its dehydrogenation to CO product. In addition, we found that OH species, which is produced from the facile water activation, help the O-H bond breaking of intermediates by lowering the reaction energy barrier. This work not only reveals the catalytic role played by alpha-MoC(100) in the MSR reaction, but also provides theoretical guidance for the design of alpha-MoC-based catalysts.
Keyword ：
alpha-MoC alpha-MoC Density functional theory Density functional theory Methanol steam reforming Methanol steam reforming Reaction mechanism Reaction mechanism Selectivity Selectivity
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| GB/T 7714 | Li, Juan , Wan, Qiang , Lin, Guizhu et al. DFT Study on the Catalytic Role of alpha-MoC(100) in Methanol Steam Reforming [J]. | CHINESE JOURNAL OF CHEMICAL PHYSICS , 2022 , 35 (4) : 639-646 . |
| MLA | Li, Juan et al. "DFT Study on the Catalytic Role of alpha-MoC(100) in Methanol Steam Reforming" . | CHINESE JOURNAL OF CHEMICAL PHYSICS 35 . 4 (2022) : 639-646 . |
| APA | Li, Juan , Wan, Qiang , Lin, Guizhu , Lin, Sen . DFT Study on the Catalytic Role of alpha-MoC(100) in Methanol Steam Reforming . | CHINESE JOURNAL OF CHEMICAL PHYSICS , 2022 , 35 (4) , 639-646 . |
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Systematic interrogation of correlative signaling components in their native environment is of great interest for dissecting sophisticated cellular signaling. However, it remains a challenge because of the lack of versatile and effective approaches. Herein, we propose a cell membrane-anchored DNA multitasking processor acting as a "traffic light" for integrated analyses of cellular signal transduction. Enhanced and controllable inhibition of c-Met signaling was achieved by membrane-anchoring of DNA processors. Moreover, the multitasking capability of the DNA processor allowed the monitoring of correlative VEGF secretion induced by c-Met activity regulation directly. By exploiting versatile aptameric nucleic acids, this modular designed DNA multitasking processor dissected how cell surface receptors coordinated with related components in live cells systematically. Therefore, it provides a powerful chemical tool for both fundamental cell biology research and precision medicine applications.
Keyword ：
Aptamers Aptamers Cellular Signaling Cellular Signaling Membrane Anchoring Membrane Anchoring Multitasking Processor Multitasking Processor Photo-Control Photo-Control
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| GB/T 7714 | Chen, Shan , Xu, Zhifei , Li, Shiwei et al. Systematic Interrogation of Cellular Signaling in Live Cells Using a Membrane-Anchored DNA Multitasking Processor [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2022 , 61 (11) . |
| MLA | Chen, Shan et al. "Systematic Interrogation of Cellular Signaling in Live Cells Using a Membrane-Anchored DNA Multitasking Processor" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 61 . 11 (2022) . |
| APA | Chen, Shan , Xu, Zhifei , Li, Shiwei , Liang, Hong , Zhang, Chen , Wang, Zonghua et al. Systematic Interrogation of Cellular Signaling in Live Cells Using a Membrane-Anchored DNA Multitasking Processor . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2022 , 61 (11) . |
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In this work,we investigated the methanol steam reforming(MSR)reaction(CH3OH+H2O→CO2+3H2)catalyzed by α-MoC by means of density functional theory calculations.The ad-sorption behavior of the relevant intermediates and the kinetics of the elementary steps in the MSR reaction are systematically investigated.The results show that,on the α-MoC(100)sur-face,the O-H bond cleavage of CH3OH leads to CH3O,which subsequently dehydrogenates to CH2O.Then,the formation of CH2OOH between CH2O and OH is favored over the de-composition to CHO and H.The sequential dehydrogenation of CH2OOH results in a high selectivity for CO2.In contrast,the over-strong adsorption of the CH2O intermediate on the α-MoC(111)surface leads to its dehydrogenation to CO product.In addition,we found that OH species,which is produced from the facile water activation,help the O-H bond breaking of intermediates by lowering the reaction energy barrier.This work not only reveals the catalytic role played by α-MoC(100)in the MSR reaction,but also provides theoretical guidance for the design of α-MoC-based catalysts.
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| GB/T 7714 | Juan Li , Qiang Wan , Guizhu Lin et al. DFT Study on the Catalytic Role of α-MoC(100)in Methanol Steam Reforming [J]. | 化学物理学报（英文版） , 2022 , 35 (4) : 639-646 . |
| MLA | Juan Li et al. "DFT Study on the Catalytic Role of α-MoC(100)in Methanol Steam Reforming" . | 化学物理学报（英文版） 35 . 4 (2022) : 639-646 . |
| APA | Juan Li , Qiang Wan , Guizhu Lin , Sen Lin . DFT Study on the Catalytic Role of α-MoC(100)in Methanol Steam Reforming . | 化学物理学报（英文版） , 2022 , 35 (4) , 639-646 . |
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Intravesical instillation therapy is increasingly recognized as one of the most common clinical treatment strategies for bladder cancer. However, the antitumor efficacy of chemotherapy drugs is still limited due to their rapid clearance by periodic urination. To circumvent this issue, a drug-loaded thin film comprising the self-assembly of tannic acid (TA) and ferric ions (Fe3+) was in situ fabricated on the bladder wall in vivo. As expected, the TA@Fe film with adjustable thickness could effectively prolong the residence time of anticancer drugs in the bladder and realize sustained release of anticancer drugs. Together with the antibacterial properties, the TA@Fe film enabled improved chemotherapeutic efficacy. Moreover, the TA@Fe film caused no adverse effects on bladder function, demonstrating the in vivo biocompatibility. In addition, the T2 contrast effect of Fe3+ was employed to real-time monitor the disassembly of the TA@Fe film and the ensuing drug release process by magnetic resonance imaging. We believe that the TA@Fe-based drug delivery platform with enhanced retention in the bladder would be of great potential for treating various bladder diseases. © 2022 American Chemical Society
Keyword ：
Biocompatibility Biocompatibility Chemotherapy Chemotherapy Controlled drug delivery Controlled drug delivery Diseases Diseases Drug products Drug products Magnetic resonance imaging Magnetic resonance imaging Metallic films Metallic films Self assembly Self assembly Targeted drug delivery Targeted drug delivery Thin films Thin films
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| GB/T 7714 | Wu, Guangyu , Liang, Hanyu , Nan, Hexin et al. One-Step In Situ Self-Assembly of Biodegradable Films for Long-Term Intravesical Bladder Cancer Therapy [J]. | ACS Applied Bio Materials , 2022 , 5 (2) : 825-832 . |
| MLA | Wu, Guangyu et al. "One-Step In Situ Self-Assembly of Biodegradable Films for Long-Term Intravesical Bladder Cancer Therapy" . | ACS Applied Bio Materials 5 . 2 (2022) : 825-832 . |
| APA | Wu, Guangyu , Liang, Hanyu , Nan, Hexin , Shao, Zhentao , Wang, Shi , Zhou, Yan et al. One-Step In Situ Self-Assembly of Biodegradable Films for Long-Term Intravesical Bladder Cancer Therapy . | ACS Applied Bio Materials , 2022 , 5 (2) , 825-832 . |
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Nucleic acids, with the advantages of programmability and biocompatibility, have been widely used to design different kinds of novel biocomputing devices. Recently, nucleic acid-based molecular computing has shown promise in making the leap from the test tube to the cell. Such molecular computing can perform logic analysis within the confines of the cellular milieu with programmable modulation of biological functions at the molecular level. In this review, we summarize the development of nucleic acid-based biocomputing devices that are rationally designed and chemically synthesized, highlighting the ability of nucleic acid-based molecular computing to achieve cellular applications in sensing, imaging, biomedicine, and bioengineering. Then we discuss the future challenges and opportunities for cellular and in vivo applications. We expect this review to inspire innovative work on constructing nucleic acid-based biocomputing to achieve the goal of precisely rewiring, even reconstructing cellular signal networks in a prescribed way.
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| GB/T 7714 | Chen, Lanlan , Chen, Wanzhen , Liu, Guo et al. Nucleic acid-based molecular computation heads towards cellular applications [J]. | CHEMICAL SOCIETY REVIEWS , 2021 , 50 (22) : 12551-12575 . |
| MLA | Chen, Lanlan et al. "Nucleic acid-based molecular computation heads towards cellular applications" . | CHEMICAL SOCIETY REVIEWS 50 . 22 (2021) : 12551-12575 . |
| APA | Chen, Lanlan , Chen, Wanzhen , Liu, Guo , Li, Jingying , Lu, Chunhua , Li, Juan et al. Nucleic acid-based molecular computation heads towards cellular applications . | CHEMICAL SOCIETY REVIEWS , 2021 , 50 (22) , 12551-12575 . |
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