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“Capture-activation-recapture” mechanism-guided design of double-atom catalysts for electrocatalytic nitrogen reduction

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Journal of Energy Chemistry 2024年第9期96卷 437-447页

作者： Cheng He Shiqi Yan Wenxue Zhang State Key Laboratory for Mechanical Behavior of Materials School of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina School of Materials Science and Engineering Chang’an UniversityXi’an 710064ShaanxiChina

Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental protection. However, the existing “acceptance-donation” mechanism is only applicable to bimetallic catalysts and nonmetallic double-atom catalysts containing boron atoms. Herein, a novel “capture-activation-recapture” mechanism for metal-nonmetal double-atom catalyst is proposed to solve the problem by adjusting the coordination environments of nonmetallic atoms and utilizing the activation effect of metal atoms on nitrogen. Based on this mechanism, the nitrogen reduction reaction (NRR) activity of 48 structures is calculated by density functional theory calculation, and four candidates are selected as outstanding electrocatalytic nitrogen reduction catalysts: Si-Fe@NG (U_(L) = –0.14 V), Si-Co@NG (U_(L)= –0.15 V), Si-Mo@BP1 (U_(L) = 0 V), and Si-Re@BP1 (U_(L) = –0.02 V). The analyses of electronic properties further confirm “capture-activation-recapture” mechanism and suggest that the difference in valence electron distribution between metal and Si atoms triggers the activation of N≡N bonds. In addition, a machine learning approach is utilized to generate an expression and an intrinsic descriptor that considers the coordination environment to predict the limiting potential. This study offers profound insight into the synergistic mechanism of TM and Si for NRR and guidance in the design of novel double-atom nitrogen fixation catalysts.

关键词： "Capture-activation-recapture"mechanism Double-atom catalyst Nitrogen reduction reaction Density functional theory

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Gradient maturation experiment on hairs implies taphonomic changes in fossil hairs

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science China Earth sciences 2025年第1期68卷 62-73页

作者： Xin LI Yibo ZHOU Tao ZHAO Xingjian HE Yanhong PAN State Key Laboratory for Mineral Deposits Research Center for Critical Earth Material CyclingCentre for Research and Education on Biological Evolution and Environment and Frontiers ScienceSchool of Earth Sciences and EngineeringNanjing UniversityNanjing210023China Institute of Palaeontology Yunnan Key Laboratory of Earth System ScienceYunnan Key Laboratory for PalaeobiologyYunnan UniversityKunming650500China

Mammalian hair,as a key feature related to endothermy,physical protection,and camouflage,has a long geohistorical record that dates back even to the ***,the limited information on the taphonomy of hair hinders the understanding of its evolutionary significance in deep *** address this,we conducted taphonomic experiments to simulate the transformation process of black *** changes in the morphological structure,microscopic characteristics,and chemical composition of hair during the simulated fossilization process were documented by scanning electron microscopy,Fourier transform infrared(FTIR)spectroscopy,and Raman *** results revealed that damage to the morphology of hair began at a mild temperature(150–175℃),and hair transformed into a fluid-like mass at a relatively high temperature(200℃).In addition,the morphological structure of melanosomes had relatively greater preservation potential than keratins did,and the microscopic features of melanosomes were persistently *** Raman and FTIR spectra indicated that the characteristic melanin and keratin peaks changed as the temperature *** the chemical signals were not lost completely,the variations in the characteristic amide bands in the FTIR spectra indicate that the keratins severely degraded at high temperatures(>200℃),whereas the characteristic melanin bands in the Raman spectra suggested that melanin signals were still recognizable,even at high temperatures(>200℃).These results were confirmed by principal component analysis(PCA)and principal component analysis linear discriminant analysis(PCA–LDA).In addition,the Raman signals of all the samples in the simulated experiments were distinguished from the signals of common geological carbonaceous materials(humic acid),which suggested that Raman spectroscopy can be used to detect melanin in fossils.

关键词： Mammalian hair Melanin Keratin Fossilization Experimental taphonomy

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Pyrrole and pyrrolidine analogs:The promising scaffold in discovery of pesticides

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Chinese Chemical Letters 2025年第3期36卷 113-124页

作者： Anjing Liao Wei Sun Yaming Liu Han Yan Zhi Xia Jian Wu State Key Laboratory of Green Pesticide Key Laboratory of Green Pesticide and Agricultural BioengineeringMinistry of EducationGuizhou UniversityHuaxi DistrictGuiyang 550025China College of Chemistry and Chemical Engineering Guizhou University of Engineering ScienceBijie 551700China

Pyrrole is a heterocycle with four carbon atoms and a nitrogen atom,which is extensively used in the pesticide and pharmaceutical *** addition,it has a series of analogs such as pyrrolidine,pyrroline,and *** containing pyrrole and its analogs have been formally marketed as fungicides,including fenpiclonil,fludioxonil,the insecticide chlorfenapyr,and the herbicide *** this paper,we analyze the structure-activity relationships(SARs)of pesticides containing these *** summarize the characteristics possessed by the most highly active pyrrole and its analogs and provide an overview of research on pyrrole compounds with insecticidal,antimicrobial,herbicidal,and antiviral properties in the past 20 *** is hoped to provide ideas for the development and design of this type compounds in pesticides and to assist researchers in this area.

关键词： Pyrrole Pyrrolidone Agrochemicals Biological activity Structure-activity relationship

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An unexpected vortex field by twist

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science China Materials 2025年第5期68卷 1680-1681页

作者： Yunhao Lu School of Physics Zhejiang University State Key Laboratory of Silicon and Advanced Semiconductor Materials School of Materials Science & EngineeringZhejiang University

Due to their reduced dimensionality and strong quantum confinement, two-dimensional (2D) materials have emerged as a versatile platform for exploring quantum phenomena absent in their bulk counterparts. Stacking 2D materials to form bilayer heterostructures or homostructures introduces additional degrees of freedom to tune or even create novel quantum properties [1].

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Design of pH-universal electrocatalysts for hydrogenevolution reaction

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Carbon Energy 2024年第11期6卷 27-58页

作者： Jingwen Lin Xu Wang Zhenyun Zhao Dongliang Chen Rumin Liu Zhizhen Ye Bin Lu Yang Hou Jianguo Lu State Key Laboratory of Silicon and Advanced Semiconductor Materials School of Materials Science and Engineering Zhejiang UniversityHangzhouChina Institute of Wenzhou Zhejiang UniversityWenzhouChina Key Laboratory of Biomass Chemical Engineering of Ministry of Education College of Chemical and Biological Engineering Zhejiang UniversityHangzhouChina

The path to searching for sustainable energy has never stopped since thedepletion of fossil fuels can lead to serious environmental pollution andenergy *** water electrolysis to produce hydrogen has beenproven to be a prioritized approach for green resource *** is highlycrucial to explore inexpensive and high-performance electrocatalysts foraccelerating hydrogen evolution reaction(HER)and apply them to industrialcases on a large ***,we summarize the different mechanisms of HERin different pH settings and review recent advances in ***,based on the previous efforts,we discuss severaluniversal strategies for designing pH-independent catalysts and showdirections for the future design of pH-universal catalysts.

关键词： design strategy hydrogen evolution reaction pH-universal electrocatalysts

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Research,application and development of inorganic binder for casting process

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China Foundry 2024年第5期21卷 461-475页

作者： Xiao-long Gong Sheng-li Hu Zi-tian Fan State Key Laboratory of Materials Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China

Inorganic binder used in casting process has the advantages of low odor,labor-friendly conditions,and relatively low cost,which is one of the main development directions for casting molding materials in the ***,compared to organic binders(such as resin binders),inorganic binders exhibit lower bonding strength and are more sensitive to environmental *** sensitivity poses challenges,particularly in the reclamation of used sand,thus limiting their broader *** this paper,the research and application status of inorganic binders(mainly silicate inorganic binders)and their curing methods are *** addition,the research and application of phosphate inorganic binders and 3D printing inorganic binders that are being developed are ***,a detailed comparative analysis is conducted on the challenging issue of“reclamation for used sand”in the application of inorganic ***,the development direction of inorganic binders is clarified.

关键词： inorganic binder silicate system phosphate system 3D printing used sand reclamation development trend

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Electrochemical Cascade Annulation for the Synthesis of 3-Sulfanylquinoline Derivatives under Mild Conditions

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Chinese Journal of Chemistry 2024年第16期42卷 1833-1838页

作者： Ke Li Ming-Zhong Guo Zhuo Chen Hao-Ran Li Weisi Guo Ming Li Lin-Bao Zhang State Key Laboratory Base of Eco-Chemical Engineering College of Chemistry and Molecular EngineeringQingdao University of Science&TechnologyQingdaoShandong 266042China

An efficient electrochemical approach has been developed for the construction of 3-sulfanylquinoline derivatives by treating phenylethynylbenzoxazinanones with disulfides in an undivided *** protocol provided a convenient route to functionalized quinolines with good functional group ***,it does not require any metal catalysts or additives,furnishing a series of biologicalquinolines inmoderatetogoodyields.

关键词： Electrocatalysis Electrooxidation Annulation 3-Sulfany quinoline C3-thioetherification

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Facile Synthesis of Polycarbonate Diol via Copolymerization of CO_(2) and Cyclohexene Oxide Catalysed by a Combination of One-Component Phosphonium Borane Lewis Pair and Water

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Chinese Journal of Polymer science 2023年第5期41卷 735-744,I0009页

作者： Xiao-Wu Wang Ji-Wen Hui Yu-Tao Li Yan-Ru Gu Zhi-Bo Li State Key Laboratory Base of Eco-Chemical Engineering/College of Chemical Engineering Qingdao University of Science and TechnologyQingdao 266042China Key Laboratory of Biobased Polymer Materials Shandong Provincial Education Department/School of Polymer Science and EngineeringQingdao University of Science and TechnologyQingdao 266042China

Well-defined polycarbonate diol was successfully synthesized through a strategy using a combination of organocatalyst and *** strategy was less developed in organocatalyzed polymerization and frequently regarded as side ***,one-component phosphonium borane Lewis pairs PB1-PB8 were successfully applied in the copolymerization of CO_(2) and cyclohexene oxide(CHO)to generate poly(CHO-alt-CO_(2))carbonate(PCHC).Parameters of linker length and counter anion effects on the catalyst activity were *** was found that Lewis pair PB3 served as a dual initiator and catalyst in the copolymerization of CHO and CO_(2) with or without the presence of *** contrast,Lewis pair PB8 can serve as a true catalyst for the preparation of well-definedα,ω-hydroxyl PCHC *** was achieved by introducing a labile CF3COO group as counter anion through anion exchange reaction while water molecules acted as chain transfer *** function of trifluoroacetate group in the polymerization process was investigated in detail and possible mechanism was *** changing the amount of water and catalyst loading,PCHC diols with varied molecular weight(1.5 kg/mol to 7.5 kg/mol),low dispersities(D<1.2)and carbonate content(>99%)could be easily *** low molecular weight PCHC diol was used as a bifunctional macroinitiator for the ring-opening polymerization of L-lactide(LLA)to afford ABA triblock copolymer in one-pot synthesis.

关键词： Polycarbonate Phosphonium borane Lewis pair CO_(2)utilization Organocatalysis Ring-opening polymerization

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A Radiative-Cooling Hierarchical Aligned Porous Poly(vinylidene fluoride)Film by Freeze-Thaw-Promoted Nonsolvent-Induced Phase Separation

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Chinese Journal of Polymer science 2024年第7期42卷 976-983,I0009页

作者： Yiting Zhang Jiahui Sun Yufeng Wang Yunchen Wu Chun Huang Chao Zhang Tianxi Liu Key Laboratory of Synthetic and Biological Colloids Ministry of Education School of Chemical and Material EngineeringJiangnan UniversityWuxi214122China State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and EngineeringDonghua UniversityShanghai201620China

Passive daytime radiative cooling(PDRC)is an innovative and sustainable cooling technology that holds immense potential for addressing the energy *** the numerous reports on radiative coolers,the design of a straightforward,efficient,and readily producible system remains a ***,we present the development of a hierarchical aligned porous poly(vinylidene fluoride)(HAP-PVDF)film through a freeze-thaw-promoted nonsolvent-induced phase separation *** film features oriented microporous arrays in conjunction with random nanopores,enabling efficient radiative cooling performance under direct sunlight *** incorporation of both micro-and nano-pores in the HAP-PVDF film results in a remarkable solar reflectance of 97%and a sufficiently high infrared thermal emissivity of 96%,facilitating sub-environmental cooling at 18.3℃ on sunny days and 13.1℃ on cloudy ***,the HAP-PVDF film also exhibits exceptional flexibility and *** calculations further confirm a radiative cooling power of 94.8 W·m^(-2)under a solar intensity of 1000W·m^(-2),demonstrating a performance comparable to the majority of reported radiative coolers.

关键词： Daytime radiative cooling Hierarchical porosity PVDF porous film Thermal insulation Nonsolvent-induced phase separation

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In situ regulating intimately connected heterostructure by decomposition of solid solution oxides toward high-efficient water oxidation

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Rare Metals 2024年第4期43卷 1557-1569页

作者： Shao-Fei Zhang Xiao-Lu Yin Jin Wang Jian-Li Kang Tian-Tian Li Jin-Feng Sun Yong-Qiang Meng Jian-Jiang Wang Dian-Long Wang Kai-Qiang Qin Hebei Key Laboratory of Flexible Functional Materials/Hebei Key Laboratory of Material Near-Net Forming Technology School of Materials Science and EngineeringHebei University of Science and TechnologyShijiazhuang050018China Key Laboratory of Advanced Ceramics and Machining Technology/Ministry of Education School of Materials Science and EngineeringTianjin UniversityTianjin300072China Electrochemical Engine Center Department of Mechanical EngineeringPennsylvania State UniversityUniversity ParkPA16802USA

Heterogeneous interfaces produced by interdomain interactions on a nanoscale performs a crucial role in boosting the properties of an electrocatalyst toward oxygen evolution reaction(OER)***,a series of dual-phase electrodes with intimately connected heterointerfaces are prepared by in situ decomposing solid solution oxide of Ni_(x)Co_(y)Fe_(100-x-y)O,which grew on Ni foam massively via an ultrafast combustion ***,with high-reaction kinetics caused by the reduction treatment at 450℃,the less electronegative Fe and Co are more oxyphilic than Ni,which facilitated their co-exsolution and formation of CoFe_2O_4/NiO oxide with enriched oxygen *** from the nanoporous framework,heterojunction structure,and oxygen defects,the self-supporting electrodes present rapid charge/mass transmission and provide abundant active sites for *** optimized sample(R-SNCF4.5)shows low overpotentials of 226 and 324 mV at 10 and100 mA·cm^(-2),a small Tafel slope(46.7 mV·dec^(-1)),and excellent *** assembled R-SNCF4.5//Pt/C/NF electrolyzer demonstrates continuous electrolysis over 50 h at a current density of 10 mA·cm^(-2),under 1.51 *** functional theory(DFT)calculations verify that the strong electronic modulation plays a critical part in the CoFe_2O_4/NiO hybrid by lowering the energy barriers for the ratedetermining steps,and Fe sites are the most active OER sites.

关键词： Rapid combustion Decomposition of solid solution oxide Dual-phase heterostructure Oxygen evolution reaction Theoretical calculation

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