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Electronic engineering of Co-Ru diatomic sites and Ru nanoparticles for synergistic promotion of hydrogen evolution

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Nano Research 2024年第5期17卷 3714-3723页

作者： Wei Zhang Cong Li Yongyong cao Jun-Yang Ji Zhao-Chen Li Zheng Niu Hongwei Gu Pierre Braunstein jian-Ping Lang College of Chemistry Chemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China College of Biological Chemical Science and EngineeringJiaxing UniversityJiaxing 314001China Universitéde Strasbourg-CNRS Institut de Chimie(UMR 7177 CNRS)4 rue Blaise Pascal-CS 9003267081 StrasbourgFrance

The coexistence of multi-component active sites like single-atom sites,diatomic sites(DAS)and nanoclusters is shown to result in superior performances in the hydrogen evolution reaction(HER).Metal diatomic sites are more complex than single-atom sites but their unique electronic structures can lead to significant enhancement of the HER *** the synthesis and identification of DAS is usually challenging,we report a simple access to a diatomic catalyst by anchoring Co-Ru DAS on nitrogen-doped carbon supports along with Ru nanoparticles(NPs).Experimental and theoretical results revealed the atomic-level characteristics of Co-Ru sites,their strong electronic coupling and their synergy with Ru NPs within the *** unique electronic structure of the catalyst resulted in an excellent HER activity and stability in alkaline *** work provides a valuable insight into a widely applicable design of diatomic catalysts with multi-component active sites for highly efficient HER electrocatalysis.

关键词： Co-Ru diatomic sites Ru nanoparticles multiple active sites synergistic effect hydrogen evolution reaction

Dielectric Constant Calculation of Poly(vinylidene fluoride)Based on Finite Field and Density Functional Theory

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Chinese Journal of Polymer Science 2024年第5期42卷 655-662,I0009页

作者： Yong-Zhi Lin Lu-Kun Feng Ya-Dong Li Chao-Fan Chang Cai-Zhen Zhu ming-Liang Wang jian Xu College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhen518055China Chengdu Institute of Organic Chemistry Chinese Academy of SciencesChengdu610041China

In this study,we proposed a novel method that integrates density functional theory(DFT)with the finite field method to accurately estimate the polarizability and dielectric constant of *** approach effectively accounts for the influence of electronic and geometric conformation changed on the dielectric *** validated our method using polyethylene(PE)and polytetrafluoroethylene(PTFE)as benchmark materials,and found that it reliably predicted their dielectric ***,we explored the impact of conformation variations in poly(vinylidene fluoride)(PVDF)on its dielectric constant and *** resulting dielectric constants ofα-andγ-PVDF(3.0)showed excellent agreement with crystalline PVDF in *** findings illuminate the relationship between PVDF’s structural properties and its electrical behavior,offering valuable insights for material design and applications.

关键词： Dielectric constant PVDF Finite field DFT

The coupling control of biological precursors and environmental factors onβ-carotane enrichment in alkaline lacustrine source rocks:A case study from the Fengcheng formation in the western Junggar Basin,NW China

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Petroleum Science 2024年第2期21卷 836-854页

作者： Mao-Guo Hou ming Zha Hua Liu Hai-Lei Liu jiang-Xiu Qu Ablimit Imin Xiu-jian Ding Zhong-Fa jiang School of Geosciences China University of PetroleumQingdaoShandong266580China Research Institute of Exploration and Development Xinjiang Petroleum Administration BureauKaramayXinjiang834000China

The organic-rich mudstones and dolostones of the Permian Fengcheng Formation(Fm.)are typically alkaline lacustrine source rocks,which are typified by impressively abundantβ-*** β-carotane has been well acknowledged as an effective indicator of biological sources or depositional ***,the specific biological sources of β-carotane and the coupling control of biological sources and environmental factors on the enrichment of β-carotane in the Fengcheng *** *** on a comprehensive investigation of the bulk,molecular geochemistry,and organic petrology of sedimentary rocks and the biochemistry of phytoplankton in modern alkaline lakes,we proposed a new understanding of the biological precursors of β-carotane and elucidated the enrichment mechanism of β-carotane in the Fengcheng *** results show that the biological precursors crucially control the enrichment of β-carotane in the Fengcheng *** haloalkaliphilic cyanobacteria are the primary biological sources of β-carotane,which is suggested by a good positive correlation between the 2-methylhopane index,7-+8-methyl heptadecanes/C_(max),C_(29%),and β-carotane/C_(max)in sedimentary rocks and the predominance of cyanobacteria with abundantβ-carotene in modern alkaline *** enrichment of β-carotane requires the reducing condition,and the paleoredox state that affects the enrichment of β-carotane appears to have a *** paleoclimate conditions do not considerably impact the enrichment of β-carotane,but they have some influence on the water's paleosalinity by affecting evaporation and *** it does not directly affect the enrichment of β-carotane in the Fengcheng Fm.,paleosalinity does have an impact on the cyanobacterial precursor supply and the preservation conditions.

关键词： β-carotane enrichment Cyanobacterial input Environmental impact Alkaline lacustrine source rocks The Fengcheng formation

Effect of cooling method on TiN precipitation behavior of high-titanium high-strength steel during solidification

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Journal of Iron and Steel Research International 2024年第7期31卷 1692-1703页

作者： Xue-jian Zhang Guang-wei Yang Yong Wan Yong-hong Wen Chuan-sheng Tang ming-qi Liu Li-jie Tian Key Laboratory of Metallurgical Emission Reduction and Resources Recycling Anhui University of TechnologyMa'anshan 243002AnhuiChina School of Metallurgical Engineering Anhui University of TechnologyMa'anshan 243002AnhuiChina Baosteel Central Research Institute Baoshan Iron and Steel Co.Ltd.Shanghai 201999China

Metallographic microscopy,scanning electron microscopy and TiN growth thermodynamic and kinetic equations were used to investigate the morphology,quantity,and size of TiN in the center of high-titanium high-strength steels under different solidification cooling *** results showed that TiN in the center of the experimental steels mainly existed in three forms:single,composite(Al2O3-TiN),and multi-particle *** began precipitating at around 1497℃(solidification fraction of 0.74).From the end of melting to solidification for 180 s,the cooling rates in the center of the experimental steels for furnace cooling,air cooling,refractory mold cooling,and cast iron mold cooling tended to stabilize at 0.17,0.93,1.65,and 2.15℃/s,*** size of TiN in the center of the experimental steel cooled using furnace cooling was mainly concentrated in the 5-15 pm *** contrast,the size of TiN in the center of the experimental steels cooled using air cooling,refractory mold cooling,and cast iron mold cooling were mainly concentrated in the 1-5 pm *** addition,their density of TiN in the center of the experimental steels is signif-icantly higher than that of the furnace-cooled experimental *** and kinetic precipitation models of TiN established predicted the growth size of TiN in a high-titanium high-strength steel when the solidification cooling rates are not below 0.93℃/s.

关键词： High-titanium steel Cooling method TiN Thermodynamics Kinetics

High-Performance Recyclable Furan-based Epoxy Resin and Its Carbon Fiber Composites with Dense Hydrogen Bonding

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Chinese Journal of Polymer Science 2024年第1期42卷 73-86,I0008页

作者： Chang-Bo Zhao Lu-Kun Feng Hui Xie ming-Liang Wang Bing Guo Zhi-Yong Xue Cai-Zhen Zhu jian Xu Advanced Materials Research Institute North China Electric Power UniversityBejing 102206China Institute of Low-Dimensional Materials Genome Initiative College of Chemistry and Environmental EngineeringShenzhen UniversityShenzhen 518060China Chengdu Institute of Organic Chemistry Chinese Academy of SciencesChengdu 610041China School of Science and Shenzhen Key Laboratory of Flexible Printed Electronics Technology and Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive ApplicationHarbin Institute of TechnologyShenzhen 518055China

The emerging biomass-based epoxy vitrimers hold great potential to fulfill the requirements for sustainable development of *** the existence of dynamic chemical bonds in vitrimers often reduces both the thermal and mechanical properties of epoxy resins, it is challenging to produce recyclable epoxy vitrimers with both excellent mechanical properties and good thermal stability. Herein, a monomer 4-(((5-(hydroxymethyl)furan-2-yl)methylene)amino)phenol(FCN) containing furan ring with potential to form high density of hydrogen bonding among repeating units is designed and copolymerized with glycerol triglycidyl ether to yield epoxy resin(FCN-GTE), which intrinsically has dual hydrogen bond networks, dynamic imine structure and resultant high performance. Importantly, as compared to the BPA-GTE, the FCN-GTE exhibits significantly improved mechanical properties owing to the increased density of hydrogen bond network and physical crosslinking interaction. Furthermore, density functional theory(DFT) calculation and in situ FTIR analysis is conducted to decipher the formation mechanism of hydrogen bond network. In addition, the FCN-GTE possesses superior UV shielding, chemical degradation, and recyclability because of the existence of abundant imine bonds. Notably, the FCN-GTE-based carbon fiber composites could be completely recycled in an amine *** study provides a facile strategy for synthesizing recyclable biomass-based high-performance epoxy vitrimers and carbon fiber composites.

关键词： Furan Hydrogen bond network Dynamic Schiff base Carbon fiber composites Recycling

Vertical two-dimensional WS_(2)flakes grown on flexible CNT film for excellent electrochemical performance

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Rare Metals 2024年第1期43卷 164-174页

作者： Qian Gong Jing-Yun Zou ming Ren Si-Qi Zhu Yu-Rong Zhou Li-ming Zhao jian Chen Yu-Long Wu jiang-Tao Di Li-Xing Kang Qing-Wen Li School of Nano-Tech and Nano-Bionics University of Science and Technology of ChinaHefei 230026China Key Laboratory of Multifunctional Nanomaterials and Smart Systems Division of Advanced MaterialsSuzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesSuzhou 215123China jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application School of Physical Science and TechnologySuzhou University of Science and TechnologySuzhou 215009China

Soft electrochemical actuators that can generate mechanical motions in response to electrical stimuli can be used as artificial muscles in microscale *** electrode materials are the key component of the electrochemical actuator because they limit the ion diffusion and accumulation processes and thus affect the deformation in fast response-time and potential engineering ***-dimensional materials,such as one-dimensional(1D)CNT and two-dimensional(2D)vertically stood WS_(2),are great electrode due to their good electrochemical stability and high surface-to-volume ratios,but show limited performances when being used on their own in the actuators because of low reconstruction or low conductivity.A combination of 1D CNT and 2D WS_(2)could form a heterojunction with both high electrochemical activity and great mechanical ***,by depositing highly disordered graphene nanosheets(HDGNs)on CNT films and then WS_(2)on the formed low-dimensional nanocarbon film,a hybrid WS_(2)/HDGN/CNT film was synthesized through a multistep CVD *** grown WS_(2)nanosheets were achieved by taking advantage of HDGNs which limits CNTs ***,the volume expansion caused by the transition from WO_(3)to WS-2can force the vertical growth of WS_(2).This hybrid film shows excellent electrochemical properties,such as high specific capacitance and high rate *** actuators based on the WS_(2)/HDGN/CNT films show good actuating performance,including stability and reconfigurability.

关键词： CNT Graphene Vertically growth WS_(2) Electrochemical actuators

Instability mechanism of mining roadway passing through fault at different angles in kilometre-deep mine and control measures of roof cutting and NPR cables

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Journal of Mountain Science 2024年第1期21卷 236-251页

作者： SUN Xiaoming WANG jian ZHAO Wenchao ming jiang ZHANG Yong LI Zhihu MIAO Chengyu GUO Zhibiao HE Manchao State Key Laboratory for Geomechanics and Deep Underground Engineering China University of Mining and Technology(Beijing)Beijing 100083China School of Mechanics and Civil Engineering China University of Mining and Technology(Beijing)Beijing 100083China

The angle α between the fault strike and the axial direction of the roadway produces different damage characteristics. In this paper, the research methodology includes theoretical analyses, numerical simulations and field experiments in the context of the Daqiang coal mine located in Shenyang, China. The stability control countermeasure of "pre-splitting cutting roof + NPR anchor cable"(PSCR-NPR) is simultaneously proposed. According to the different deformation characteristics of the roadway, the faults are innovatively classified into three types, with α of type I being 0°-30°, α of type II being 30°-60°, and α of type III being 60°-90°. The full-cycle stress evolution paths during mining roadway traverses across different types of faults are investigated by numerical simulation. Different pinch angles α lead to high stress concentration areas at different locations in the surrounding rock. The non-uniform stress field formed in the shallow surrounding rock is an important reason for the instability of the roadway. The pre-cracked cut top shifted the high stress region to the deep rock mass and formed a low stress region in the shallow rock mass. The high prestressing NPR anchor cable transforms the non-uniform stress field of the shallow surrounding rock into a uniform stress field. PSCR-NPR is applied in the fault-through roadway of Daqiang mine. The low stress area of the surrounding rock was enlarged by 3-7 times, and the cumulative convergence was reduced by 45%-50%. It provides a reference for the stability control of the deep fault-through mining roadway.

关键词： Kilometre-deep mine Fault Mining roadway Failure mechanism Pre-splitting cutting roof High pre-stress NPR anchor cable

Monomeric and self-assembled crystal phases of TNBT

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Rare Metals 2024年第10期43卷 5442-5448页

作者： Yun-Hui Wu Hua-Bei You Wei-Kai Cui Zhi-Qian cao Xiao Dong Zi-Hui Meng ming Huang School of Chemistry and Chemical Engineering Beijing Institute of Technology Institute of Chemical Materials China Academy of Engineering Physics

（3,3′,5,5′-Tetranitro-4,4′-bi-1,2,4-Triazole） TNBT was designed and predicted more than three decades ago as a high energy *** with many other designed molecules,TNBT has not been successfully synthesized and has not been computationally studied in *** this work,theoretical calculations at density functional theory （DFT）level of theory were carried out for both the gas phase molecule and its possible bulk crystal *** （DFT） computations show that TNBT is comparable to CL-20 with high bulk density,

关键词： Density functional theory

Microenvironment responsive pod-structured astaxanthin nanocarrier for ameliorating inflammatory bowel disease

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Chinese Chemical Letters 2024年第7期35卷 360-366页

作者： Jingting Wang Yuanyuan Chen Linlin Han Shasha Xia Xingyao Zhang Peng Xue Yuejun Kang jian ming Zhigang Xu Key Laboratory of Luminescence Analysis and Molecular Sensing Ministry of EducationSchool of Materials and Energy&Chongqing Engineering Research Center for Micro-Nano Biomedical Materials and DevicesSouthwest UniversityChongqing 400715China College of Food Science Southwest UniversityChongqing 400715China State Key Laboratory of Chemo/Biosensing and Chemometrics Hunan UniversityChangsha 410082China

Anti-inflammatory drugs targeting inflammatory bowel disease(IBD)have attracted considerable attention but still face low therapeutic outcomes and frequent side ***(ATX),a natural ketone,possesses potent antioxidant and anti-inflammatory ***,it faces problems such as poor water solubility,photothermal instability,and low ***,we employed a supramolecular encapsulation strategy to create a nanoscale oral delivery system for ATX(referred to as FC-ATX NPs)by coupling fucoidan(FUC)with chitosan oligosaccharides(COS).The obtained FC-ATX NPs exhibited a particular“bean pod”structure with uniform size,good encapsulation efficiency,excellent physical and chemical stability,pH-triggered intestinal targeted slow-release properties,and potent antioxidant *** vitro cell culture experiments showed that FC-ATX NPs promoted cellular uptake and scavenged excessive intracellular reactive oxygen species(ROS).In mouse models of colitis,FC-ATX NPs enhanced the drug absorption of intestinal epithelial cells and effectively accumulated at the site of *** work provides an efficient approach to enhance the bioavailability of ATX and has excellent application potential as an oral targeted delivery system for colitis therapy.

关键词： Oral administration Astaxanthin Nanocarrier Anti-oxidant activity Colon targeting