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Computational study of the effect of friction coefficients and particle shape on the repose angle and porosity of sinter piles

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Particuology 2025年第3期98卷 231-240页

作者： Meng Li Yaowei Yu Henrik Saxén Process and Systems Engineering Laboratory Faculty of Science and EngineeringÅbo Akademi University20500TurkuFinland State Key Laboratory of Advanced Special Steel Shanghai Key Laboratory of Advanced FerrometallurgySchool of Materials Science and EngineeringShanghai University200444ShanghaiChina

Shape has an undeniable impact on particle behaviour,and the shapes of naturally occurring granular matter are typically *** studies of irregularly shaped particles are challenging but necessary to gain a better understanding of the flow of particulate *** study focuses on the behaviour of irregular sinter particles and applies the discrete element method to examine the effects of static and rolling friction coefficients and particle shape on the angle of repose and porosity of sinter piles.A three-dimensional model of an irregular sinter particle reconstructed by close-range photogrammetry served as the template for generating multi-sphere particles with varying numbers of sub-spheres(1,3,7,22,and 135)and sphericity ranging from 1 to *** of particle piles were conducted for a range of values of the coefficients of static and rolling *** results indicate that the angle of repose increases with static friction and also increases with rolling friction coefficient when it is lower than the static *** angle of repose shows clear dependence on particle shape,particularly for lower rolling friction *** friction coefficients for particles of five different shapes were individually determined through bulk calibration,and irregularly shaped particles in DEM were found to require lower friction *** was marginally affected by the static and rolling friction coefficients for spherical particles,while non-spherical particles showed porosity increasing with the rolling friction *** relationship between particle sphericity and porosity was nonlinear:as sphericity decreases from 1.00 to 0.69,the porosity first decreases to a minimum and then *** findings confirmed that both friction and particle shape have a significant influence on the structure of sinter piles,with implications for material handling and processing in industrial applications.

关键词： Sinter Discrete element method Friction coefficients Particle shape Repose angle Porosity

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Construction of Ni single-atom coordinated with doped N and S elements for mild hydrogenation of methyl acrylate to methyl propionate

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Nano Research 2025年第1期18卷 217-224页

作者： Taolue Sun Chen Jian Gang Wang Hui Zhao Guoliang Zhang Zengxi Li Chunshan Li State Key Laboratory of Mesoscience and Engineering CAS Key Laboratory of Green Process and EngineeringBeijing Key Laboratory of Ionic Liquids Clean ProcessInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China Huizhou Institute of Green Energy and Advanced Materials Huizhou 516081China Advanced Energy Science and Technology Guangdong Laboratory Huizhou 516081China

Although the nickel-based catalyst is able toexhibit comparative catalytic activity to noble metal formethyl acrylate hydrogenation,it requires strict reactioncondition,which can be improved by regulation ofcoordination *** this study,we constructed akind of Ni single-atom coordinated with N and S(Ni-NSC)through the pyrolysis of organic Ni-based precursors at600℃.The existence and fine structure of Ni single-atom were confirmed by the spherical electron microscopicobservation in combination with the X-ray absorption spectroscopy(XAS)*** addition,the catalytichydrogenation assessment suggested that the as-prepared Ni-NSC catalyst exhibited higher activity and stability than theNi/NSC supported catalyst prepared by incipient wetness impregnation *** remarkable catalytic activity was dueto the high dispersion and density of Ni single-atom and weak adsorption energy of intermediates on these Ni sites.

关键词： methyl acrylate mild hydrogenation Ni single-atom coordination environment adsorption energy

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Study on sulfur resistance of MnO2/Beta zeolite in toluene catalytic combustion: The effect of increased acidity on catalytic performance

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Chinese Journal of Chemical engineering 2025年第2期78卷 187-195页

作者： Zhuo Wang Zetao Jin Hanqi Ning Baishun Jiang Kaiyuan Xie Shufeng Zuo Qiuyan Wang Zhejiang Key Laboratory of Alternative Technologies for Fine Chemicals Process College of Chemistry and Chemical Engineering Shaoxing University College of Materials Science and Engineering Beijing University of Technology State Key Laboratory of Elemento-Organic Chemistry Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) College of Chemistry Nankai University

Sulfur dioxide(SO2) frequently coexist with volatile organic compounds(VOCs) in exhaust gas. The competitive adsorption of SO2and VOCs can adversely affect the efficiency of catalytic combustion,leading to catalyst poisoning and irreversible loss of activity. To investigate the impact of sulfur poisoning on the catalysts, we prepared the Mn O2/Beta zeolite, and a corresponding series of sulfur-poisoned catalysts through in-situ thermal decomposition of(NH4)2SO4. The decrease in toluene catalytic activity of poisoned Mn O2/Beta zeolite primarily results from the conversion of the active species Mn O2to Mn SO4. However, the crystal structure and the porous structure of Mn O2/Beta zeolite were stable, and original structure was still maintained when 1.6%(mass) sulfur species were introduced. Furthermore,the extra-framework Al of Beta zeolite could capture sulfur species to generate Al2(SO4)3, thereby reducing sulfur species from reacting with Mn4+active sites. The combination of sulfur and Beta zeolite was found to directly produce new strong-acid sites, thus effectively compensating for the effect of reduced Mn4+active species on the catalytic activity.

关键词： (NH4)2SO4 Beta zeolite In-situ thermal decomposition Sulfur-resistant mechanism VOCs catalytic oxidation

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Structure-phase transformation of bismuth oxide to BiOCl/Bi_(24)O_(31)Cl_(10)shoulder-by-shoulder heterojunctions for efficient photocatalytic removal of antibiotic

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Journal of Environmental Sciences 2025年第3期149卷 149-163页

作者： Man Yang Zhenzhen Shi Shaodong Sun Bian Yang Jie Cui Jianing Li Daqin Yun Nian Lei Engineering Research Center of Conducting Materials and Composite Technology Ministry of EducationShaanxi Engineering Research Center of Metal-Based Heterogeneous Materials and Advanced Manufacturing TechnologyShaanxi Province Key Laboratory for Electrical Materials and Infiltration TechnologySchool of Materials Science and EngineeringXi’an University of TechnologyXi’an 710048China College of Energy Xiamen UniversityXiamen 361005China Beijing Key Laboratory of Ionic Liquids Clean Process Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Developing heterojunction photocatalyst with well-matched interfaces andmultiple charge transfer paths is vital to boost carrier separation efficiency for photocatalytic antibiotics removal,but still remains a great *** present work,a new strategy of chloride anion intercalation in Bi_(2)O_(3)via one-pot hydrothermal process is *** as-prepared Ta-BiOCl/Bi_(24)O_(31)Cl_(10)(TBB)heterojunctions are featured with Ta-Bi_(24)O_(31)Cl_(10)and Ta-BiOCl lined shoulder-by-shouleder via semi-coherent *** this TBB heterojunctions,the well-matched semi-coherent interfaces and shoulder-by-shoulder structures provide fast electron transfer andmultiple transfer paths,respectively,leading to enhanced visible light response and improved photogenerated charge ***,a type-II heterojunction for photocharge separation has been obtained,in which photogenerated electrons are drove from the CB(conduction band)of Ta-Bi_(24)O_(31)Cl_(10)to the both of bilateral empty CB of Ta-BiOCl and gathered on the CB of Ta-BiOCl,while the photogenerated holes are left on the VB(valence band)of Ta-Bi_(24)O_(31)Cl_(10),effectively hindering the recombination of photogenerated electron-hole ***,the separated electrons can effectively activate dissolved oxygen for the generation of reactive oxygen species(·O_(2)^(−)).Such TBB heterojunctions exhibit remarkably superior photocatalytic degradation activity for tetracycline hydrochloride(TCH)solution to Bi_(2)O_(3),Ta-BiOCl and Ta-Bi_(24)O_(31)Cl_(10).This work not only proposes a Ta-BiOCl/Bi_(24)O_(31)Cl_(10)shoulder-by-shoulder micro-ribbon architectures with semi-coherent interfaces and successive type-Ⅱheterojunction for highly efficient photocatalytic activity,but offers a new insight into the design of highly efficient heterojunction through phasestructure synergistic transformation strategy.

关键词： Heterojunction Bismuth oxide Charge separation/transfer Photocatalytic degradation Catalytic mechanism

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Synthesis of interfacial electric field-enhanced CdS/CdxZn1-xS/ZnO ternary heterojunction by lye dissolution etching mechanism for photocatalytic H2 production and CO2 reduction

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材料科学技术（英文版） 2025年第1期204卷 152-165页

作者： Qi Li Shengchao Yang Yufan Huang Yuwei Liang Chunling Hu Min Wang Zhiyong Liu Yanlong Tai Jichang Liu Yongsheng Li School of Chemistry and Chemical Engineering Shihezi University/Key Laboratory of Green Process for Chemical Engineering/Key Laboratory for Chemical Materials of Xinjiang Uygur Autonomous Region/Engineering Center for Chemical Materials of Xinjiang BingtuanShihezi UniversityShihezi 832003China Shanghai Institute of Ceramics Chinese Academy of SciencesShanghai 200050China School of Chemistry and Chemical Engineering Shihezi University/Key Laboratory of Green Process for Chemical Engineering/Key Laboratory for Chemical Materials of Xinjiang Uygur Autonomous Region/Engineering Center for Chemical Materials of Xinjiang BingtuanShihezi UniversityShihezi 832003China Key Laboratory of Human-Machine Intelligence-Synergy Systems of Chinese Academy of Sciences(CAS) Shenzhen Institutes of Advanced TechnologyShenzhen 518055China School of Chemistry and Chemical Engineering Shihezi University/Key Laboratory of Green Process for Chemical Engineering/Key Laboratory for Chemical Materials of Xinjiang Uygur Autonomous Region/Engineering Center for Chemical Materials of Xinjiang BingtuanShihezi UniversityShihezi 832003China Lab of Low-Dimensional Materials Chemistry Key Laboratory for Ultrafine Materials of Ministry of Education School of Materials Science and Engineering East China University of Science and Technology ShanghaiShanghai 200237China

The difficulty in fabricating a multifaceted composite heterojunction system based on CdxZn1-xS limits the enhancement of photocatalytic *** the present scrutiny,novel ZnO/CdxZn1-xS/CdS com-posite heterojunctions are successfully prepared by the alkaline dissolution etching *** internal electric field at the interface of Ⅰ-type and Z-scheme heterojunction improved the effective charge *** ZC 8 sample exhibits excellent photocatalytic performance and the H2 production efficiency is 15.67 mmol g-1 h-1 with good stability up to 82.9％in 24-hour *** performance of CH4 and CO capacity in the CO2RR process is 3.47 μmol g-1 h-1 and 23.5 μmol g-1 h-1,*** photogener-ated accelerated charge transport is then examined in detail by in situ X-ray photoelectron spectroscopy(ISXPS)and density functional theory(DFT)*** work presents a new idea for the synthe-sis of CdxZni-xS solid-solution-based materials and provides a solid reference for the detailed mechanism regarding the electric field at the heterojunction interface.

关键词： Photocatalysis Interface electric field Composite heterostructure Photocatalytic mechanism CdxZn1-xS solid-solution

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Promoting effect of d-band center and in-situ precipitation strategy on sulfur evolution reaction

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Journal of Energy Chemistry 2025年第5期104卷 740-748页

作者： Jun Pu Yun Tan Jiasen Yin Zihan Shen Shoujie Liu Kai Zhang Lei Zhou Yagang Yao Key Laboratory of Functional Molecular Solids Ministry of EducationAnhui Provincial Engineering Laboratory for New-Energy Vehicle Battery Energy-Storage MaterialsCollege of Chemistry and Materials ScienceAnhui Normal UniversityWuhu 241002AnhuiChina National Laboratory of Solid State Microstructures College of Engineering and Applied SciencesJiangsu Key Laboratory of Artificial Functional MaterialsCollaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093JiangsuChina State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Materials Science and Engineering Anhui UniversityHefei 230601AnhuiChina School of Energy and Power Engineering Jiangsu UniversityZhenjiang 212013JiangsuChina Department of Electrical Engineering Eindhoven University of TechnologyEindhoven MB 5600the Netherlands

The slow conversion of polyphase in lithium-sulfur(Li-S)batteries not only intensifies the shuttle effect of lithium polysulfides(LiPSs),but also causes the continuous accumulation of inactive sulfur species,resulting in rapid capacity attenuation and sluggish dynamic ***,the promoting effect of atomic interface stress on sulfur reaction was investigated via CoFe-CoFe_(2)O_(4)heterogeneous nanosheets with a cavity *** strain force induced by the in-situ precipitation of Co Fe bimetallic alloy in oxide matrix increased the d-band center,which was conducive to the interaction between catalyst and Li *** sulfur cathode based on this two-dimensional(2D)nanosheet design showed an extremely high capacity of 751 mAh g^(-1)at 4 *** with a sulfur loading of 5.55 mg cm^(-2),its area capacity was still as high as 7.15 mAh cm^(-2).Meanwhile,the enhanced stability greatly improved the practical potential of Li-S batteries.

关键词： 2D nanosheets In-situ precipitation Strain effect D-band center Li-S batteries

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In-Depth Evaluation of Pyran Derivatives for Mild Steel Corrosion Protection in 1.0 M HCl: An Experimental and Theoretical Analysis

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Journal of Bio- and Tribo-Corrosion 2025年第2期11卷 1-21页

作者： El Karkouri, A. Dahmani, K. Kharbouch, O. Khattabi, M. El Hajri, F. Galai, M. Cherkaoui, M. Chafiq, M. Chaouiki, A. Alharbi, S.M. Boukhris, S. Laboratory of Organic Chemistry Catalysis and Environment Faculty of Sciences Ibn Tofaïl University PO Box 133 Kenitra14000 Morocco Laboratory of Advanced Materials and Process Engineering Faculty of Sciences Ibn Tofail University PO. Box 133 Kénitra14000 Morocco Integrated Materials Chemistry Laboratory School of Materials Science and Engineering Yeungnam University Gyeongsan38541 Korea Republic of Department of Chemistry College of Science Qassim University Buraydah51452 Saudi Arabia

The corrosion inhibition properties of two inhibitors, 2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7-tetrahydrobenzo[b]pyran (ZE1-4-Cl) and 2-Amino-3-cyano-4-(4-nitrophenyl)-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b]pyran (ZE2-4-NO2), on mild steel in a 1.0 M HCl solution was evaluated using Tafel polarization and electrochemical impedance spectroscopy (EIS). The inhibitory efficiency increases with decreasing temperature. Additionally, the inhibitory efficiency also increases with increasing inhibitor concentration. Notably, the better inhibitor of the two (ZE2-4-NO2) achieves an efficiency of 93.7% at a temperature of 298 K and an optimal concentration of 10−3 M. The adsorption of both inhibitors on the steel surface was found to follow the Langmuir model, and the polarization study shows that both compounds are adsorbed to the metal surface through chemical bonding (chemisorption) following the Langmuir isotherm. The experimental results reveal that these organic compounds are effective corrosion inhibitors in a 1.0 M HCl solution. SEM and energy-dispersive X-ray analysis (EDS) were employed to confirm the presence of a barrier layer enveloping the mild steel, contributing to surface characterization. Notably, interactions with the iron surface are primarily facilitated by inhibitors possessing electron-accepting properties, as evidenced by DFT results and molecular dynamic (MD) simulations. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2025.

关键词： Steel corrosion

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Modeling and Evaluation of influence of hot dip galvanizing acidic pickling process parameters on the corrosion treatment of steel construction

Research Square

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Research Square 2025年

作者： Alaoui, Khaoula Ouakki, Moussa Touhami, Mohamed Ebn El Kacimi, Younes Advanced Materials and Process Engineering Laboratory Ibn Tofail University Kenitra Morocco

The present study attempted to investigate the best conditions for the use of a 5-(4-chlorophenyl)-1H-tetrazole (Cl-PT) as corrosion inhibitor of mild steel in HCl using the surface response methodology. A matrix of Doelhert to 3 factors was used as the experimental design in this research as it permits the use of the response surface methodology in a spherical field. The response used in the exploitation of the design was the determination of the inhibitor efficiency. It was assessed through gravimetric measurements on samples in the absence and presence of the inhibitor. The results were confirmed using gravimetric and electrochemical measurements. © 2025, CC BY.

关键词： Steel corrosion

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Doublecarbohelicene:facile synthesis,chiroptical properties,isomerization study,and lasing application

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Science China Chemistry 2025年第1期68卷 233-240页

作者： Peipei Liu Yantong Li Meng-Xiang Wu Hao Kang Xiao-Li Zhao Lin Xu Linlin Liu Xiaodong Li Junfeng Fang Zhiwei Fang Ya Cheng Hai-Bo Yang Huakang Yu Xueliang Shi State Key Laboratory of Petroleum Molecular&Process Engineering Shanghai Key Laboratory of Green Chemistry and Chemical ProcessesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510640China School of Physics and Electronic Science Engineering Research Center of Nanophotonics&Advanced InstrumentMinistry of EducationEast China Normal UniversityShanghai 200241China State Key Laboratory of Precision Spectroscopy School of Physics and Electronic ScienceEast China Normal UniversityShanghai 200241China Institute of Polymer Optoelectronic Materials&Devices State Key Laboratory of Luminescent Materials&DevicesSouth China University of TechnologyGuangzhou 510640China

Double carbohelicenes have attracted considerable attention due to their aesthetic structures,distinctπ-conjugation extension,inherent chirality,and intriguing optical and electronic ***,the concise de novo synthesis of a new double[5]carbohelicene 1 together with its chiroptical properties,isomerization process and lasing application is presented.1 was synthesized by a simple protocol involving the formation of a 6,6′-bipentacene as the key *** is worth noting that1 existed as two diastereomers 1-PP/MM and 1-PM,which were successfully isolated and unambiguously confirmed by Xray *** optical resolution of the racemic 1-PP/MM was successfully achieved by chiral-phase highperformance liquid chromatography(HPLC),and 1-PP and 1-MM were characterized by circular ***,it was found that 1-PP/MM could be completely isomerized to 1-PM upon heating,and the detailed thermodynamics and kinetics of the isomerization process were systematically investigated.1-PM exhibited deep-red luminescence with emission maximum at 723 nm and fluorescence quantum yield as high as 32.95%.Consequently,we can showcase the lasing application of 1-PM by doping with epoxy resin to assemble a bottle microlaser spontaneously,which the lasing wavelength is 796.6 nm at a threshold of 0.8 m J cm^(-2).We believe that our studies,including the facile synthesis methodology,detailed isomerization studies,and lasing application,will shed some light on the design and synthesis of novel carbohelical systems with more functions.

关键词： double carbohelicene optical resolution organic laser isomerization X-ray diffraction

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Structure deformation of Ni-Fe-Se enables efficient oxygen evolution via RE atoms doping

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Rare Metals 2025年第1期44卷 336-348页

作者： Hong-Rui Zhao Cheng-Zong Yuan Cong-Hui Li Wen-Kai Zhao Fu-Ling Wu Lei Xin Hong Yin Shu-Feng Ye Xiao-Meng Zhang Yun-Fa Chen Jiangxi Province Research Institute of Rare Earths Ganjiang Innovation AcademyChinese Academy of SciencesGanzhou341119China School of Rare Earths University of Science and Technology of ChinaHefei230026China Key Laboratory of Hunan Province for Advanced Carbon-Based Functional Materials School of Chemistry and Chemical EngineeringHunan Institute of Science and TechnologyYueyang414006China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing100190China

The development of cost-effective and highly stable electrocatalysts for oxygen evolution reactions holds paramount importance in practical hydrogen ***,we present a novel self-supported electrode comprising Ce-doped Ni-Fe-Se nanosheets grown on carbon cloth(Ni-Fe-Ce-Se/CC).This electrode was synthesized through a selenylation process,utilizing Ni-Fe-Ce-layered double hydroxide/carbon cloth(Ni-Fe-Ce LDH/CC)as the ***,Ni-Fe-Ce-Se/CC electrode demonstrates remarkable performance,requiring a low overpotential of 300 mV to attain a current density of 100 mA·cm^(-2)under harsh alkaline ***,the electrode exhibits exceptional stability during continuous operation for 100 *** into the underlying mechanisms was gained through a combination of experimental results and density functional theory *** findings reveal that Ce doping induces crystal structure deformation in Ni-Fe-Se and enhances electron enrichment around Ni *** structural modification optimizes the adsorption energy of oxygen-based intermediates on the Ni-Fe-Se *** work offers a valuable strategy for regulating the electron transfer and adsorption capabilities of transition metal selenide electrocatalysts through RE atoms doping,opening new avenues for enhanced electrocatalytic performance.

关键词： Ce doping Structure deformation Ni-Fe-Se Electron transfer Oxygen evolution

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