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Three-Dimensional Welded Mn_(1) Site Catalysts with nearly 100% Singlet Oxygen Fabrication for Contaminant Elimination

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Precision Chemistry 2023年第3期1卷 153-160页

作者： Xiao Ge Donghua Xie Rui-fen Cheng Wenxing Chen Cai Chen Fangyao Zhou Xiaozhi Wang Jie-jie Chen Guo-ping Sheng Yuen Wu The First Affiliated Hospital of USTC Division of Life Sciences and MedicineUniversity of Science and Technology of ChinaHefei 230026China School of Environmental Science and Engineering Yangzhou UniversityYangzhou 225000China CAS Key Laboratory of Urban Pollutants Conversion Department of Environmental Science and EngineeringUniversity of Science and Technology of ChinaHefei 230026China Beijing Key Laboratory of Construction Tailorable Advanced Functional Materials and Green Applications School of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China Dalian National Laboratory for Clean Energy Dalian 116023China

Reactive oxygen species(ROS)have a significant part in the elimination of recalcitrant organic pollutants and commonly coexist in one advanced oxidation *** is difficult for us to make clear the effect of the co-instantaneous generation of radicals and nonradicals,which would cover and obscure the transformation ***,a coordinate welding process is presented for fabricating accessible Mn1 site catalysts(Mn SSCs)in order to clarify the nonradical(singlet oxygen/^(1)O_(2))generated pathway and transformation in oxidative removal of *** Mn SSCs achieve nearly 100%^(1)O_(2) fabrication by activating peroxymonosulfate,which displays an excellent sulfamethoxazole elimination performance,super anti-anion interference,and extraordinary *** revealed by density functional theory calculations,the Mn SSCs with a special welded three-dimensional nanostructure could significantly boost the activation process by oxidizing the peroxymonosulfate at the interlayer of Mn SSCs and reducing dissolved oxygen on the surface of Mn *** design of Mn SSCs with a three-dimensional welded nanostructure might offer a potential approach for employing single site catalysts for environmental remediation.

关键词： single site catalysts nonradicals singlet oxygen three-dimensional welded nanostructure advanced oxidation

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Rationally engineered Co and N co-doped WS_(2) as bifunctional catalysts for pH-universal hydrogen evolution and oxidative dehydrogenation reactions

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Nano Research 2022年第3期15卷 1993-2002页

作者： Min Ling Na Li Binbin Jiang Renyong Tu Tao Wu Pingli Guan Yin Ye Weng-Chon(Max)Cheong Kaian Sun Shoujie Liu Konglin Wu Aijian Huang Xianwen Wei College of Chemistry and Materials Science Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education InstitutesKey Laboratory of Functional Molecular Solidsthe Ministry of EducationAnhui Normal UniversityWuhu 241002China School of Chemistry and Chemical Engineering Institute of Clean Energy and Advanced Nanocatalysis(iClean)Anhui Province Key Laboratory of Coal Clean Conversion and High Valued UtilizationAnhui University of TechnologyMaanshan 243002China School of Chemistry and Chemical Engineering Anhui Key Laboratory of Photoelectric-Magnetic Functional MaterialsAnqing Normal UniversityAnqing 246011China Department of Chemistry Tsinghua UniversityBeijing 100084China Department of Physics and Chemistry Faculty of Science and TechnologyUniversity of MacaoMacaoChina Chemistry and Chemical Engineering of Guangdong Laboratory Shantou 515063China School of Electronics Science and Engineering University of Electronic Science and Technology of ChinaChengdu 610054China

In the field of electrolysis of water,the design and synthesis of catalysts over a wide pH range have attracted extensive *** this paper,Co and N are co-introduced into the structural unit of tungsten disulfide(WS_(2)),and the hydrogen evolution reaction(HER)performances of different WS_(2)-based catalysts are theoretically predicted and systematically studied by density functional theory(DFT)*** the guidance of DFT calculations,an evaporation-pyrolysis strategy is applied to prepare Co and N co-doped WS_(2)(Co,N-WS_(2))flower-like nanosheets,which exhibits excellent HER performance over a wide pH *** addition,the DFT calculations show that the active sites in Co,N-WS_(2) have a good ability of hydrogen adsorption after the introduction of Co and N,suggesting that such a co-doping system will be an ideal catalyst for oxidative dehydrogenation(ODH).The following experiment results indeed evidence that the Co,N-WS_(2) catalyst displays a high activity in the ODH of 1,2,3,4-tetrahydroquinoline(4H-quinoline)and its ***,this work provides a good example for the rational design and accurate preparation of functional catalysts,which enables it possible to develop other efficient catalysts with multiple functions.

关键词： WS2 heteroatomic doping bifunctional catalyst density functional theory(DFT)calculation electrolysis of water

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Morphology-controlled porphyrin nanocrystals with enhanced photocatalytic hydrogen production

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Nano Research 2022年第6期15卷 5719-5725页

作者： Ronghui Cao Jinghan Wang Yusen Li Jiajie Sun Feng Bai School of Physics and Electronics Henan UniversityKaifeng 475004China Key Laboratory for Special Functional Materials of Ministry of Education National and Local Joint Engineering Research Center for High-efficiency Display and Lighting TechnologySchool of Materials Science and Engineeringand Collaborative Innovation Center of Nano Functional Materials and ApplicationsHenan UniversityKaifeng 475004China Academy for Advanced Interdisciplinary Studies Henan UniversityKaifeng 475004China

Molecular self-assembly is a natured-inspired strategy to integrate individual functional molecules into supramolecular nanostructured materials through noncovalent bond interactions for solar to fuel ***,the design and engineering of the morphology,size,and orderly stacking of supramolecular nanostructures remain a great *** this study,regular porphyrin nanocrystals with different orderly stacked structures are synthesized through noncovalent self-assembly of Pt(II)meso-tetra(4-carboxyphenyl)porphine(PtTCPP),using surfactants with different *** synergy of noncovalent bond interactions between porphyrin molecules,and between porphyrin molecules and surfactants resulted in different molecular packing *** to the spatial ordering of PtTCPP molecules,the different nanocrystals exhibit both collective optical properties and morphology-dependent activities in photocatalytic hydrogen *** measurements of the photodeposition of dual cocatalysts showed that the photogenerated electrons and holes selectively aggregated at different active sites,revealing separation pathways and directional transfer of photogenerated electrons and holes in the *** study provides a new strategy to exert rational control over porphyrin self-assembly nanocrystals for highly efficient water splitting.

关键词： porphyrin self-assembly morphology-dependent photocatalytic activity directional transfer photogenerated electrons and holes

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A risk-based evaluation of safe distance for a hydrogen refueling station

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Process Safety Progress 2024年第3期43卷 478-493页

作者： Bai, Mingqi Du, Xin Li, Jianguo Shu, Chi-Min Feng, Wei Li, Bing Liu, Yi Qingdao China Qingdao China Qingdao China Department of Safety Health and Environmental Engineering National Yunlin University of Science and Technology Douliu Taiwan State Key Laboratory of Fluorinated Functional Membrane Materials Zibo China Shandong Dongyue Polymer Material Co. Ltd Zibo China National Engineering Research Center of Coal Gasification and Coal-Based Advanced Materials Zoucheng China

To ensure the safety of hydrogen refueling stations (HRSs) and protective targets in the surrounding area, this paper has introduced a risk-based safe distance assessment method for a 35MP HRSs, emphasizing the impact of the station's surrounding area. The findings indicate that the safe distance is determined by vapor cloud explosion (VCE) accident scenarios arising from pipeline leaks (compressor-hydrogen storage tanks) at 125 m. Therefore, a crucial focus should be placed on safeguarding and maintaining hydrogen pipelines. Furthermore, based on societal risk, the requirement of a 358-m safe distance specifies that the population gathering within this range should be © 2024 American Institute of Chemical Engineers.

关键词： Risk assessment

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In-situ Observation of Precipitation and Growth of MnS Inclusions during Solidification of a High Sulfur Steel

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ISIJ International 2024年第14期64卷 2020-2030页

作者： Yang, Haixin Ren, Ying Wang, Jinshu Zhang, Lifeng Faculty of Materials and Manufacturing Beijing University of Technology 100 Pingleyuan Chaoyang District Beijing100124 China School of Metallurgical and Ecological Engineering University of Science and Technology Beijing 30 Xueyuan Rd. Haidian Dist. Beijing100083 China The Key Laboratory of Advanced Functional Materials Faculty of Materials and Manufacturing Beijing University of Technology 100 Pingleyuan Chaoyang District Beijing100124 China School of Mechanical and Materials Engineering North China University of Technology 5 Jinyuanzhuang Rd. Shijingshan Dist. Beijing100144 China

The effect of the cooling rate on the morphology, number density, and size distribution of MnS inclusions in a high sulfur steel was investigated. With the increase of the cooling rate from 15 K/min to 300 K/min, the number density of MnS inclusions ranged from 91 #/mm2 to 192 #/mm2, and the average size of MnS inclusions decreased from 7.4 μm to 5.3 μm. A coupled model was developed to predict the precipitation and growth of MnS inclusions. The precipitation temperature of MnS at different cooling rates was approximately 1 823 K, which agreed well with experimental results. Through the high-temperature confocal scanning laser microscope, the precipitation process of MnS in a high sulfur steel during the solidification was observed. Inclusions of MnS primarily precipitated at grain boundaries, while the morphology of MnS before and after solidification was influenced by the cooling rate. A higher cooling rate promoted elongated MnS inclusions precipitated, and smaller MnS inclusions were precipitated after solidification. Conversely, a slower cooling rate led to the massive MnS inclusions precipitated during solidification, leading to the formation of elongated MnS particles. © 2024 The Iron and Steel Institute of Japan.

关键词： Manganese

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Integration of Electrical Properties and Polarization Loss Modulation on Atomic Fe–N‑RGO for Boosting Electromagnetic Wave Absorption

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Nano-Micro Letters 2025年第2期17卷 517-532页

作者： Kaili Zhang Yuefeng Yan Zhen Wang Guansheng Ma Dechang Jia Xiaoxiao Huang Yu Zhou State Key Laboratory of Precision Welding&Joining of Materials and Structures Harbin Institute of TechnologyHarbin 150001People’s Republic of China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001People’s Republic of China MIIT Key Laboratory of Advanced Structural‑Functional Integration Materials&Green Manufacturing Technology Harbin Institute of TechnologyHarbin 150001People’s Republic of China

Developing effective strategies to regulate graphene’s conduction loss and polarization has become a key to expanding its application in the electromagnetic wave absorption(EMWA)*** on the unique energy band structure of graphene,regulating its bandgap and electrical properties by introducing heteroatoms is considered a feasible ***,metal-nitrogen doping reduced graphene oxide(M–N-RGO)was prepared by embedding a series of single metal atoms M–N_(4) sites(M=Mn,Fe,Co,Ni,Cu,Zn,Nb,Cd,and Sn)in RGO using an N-coordination atom-assisted *** composites had adjustable conductivity and polarization to optimize dielectric loss and impedance matching for efficient EMWA *** results showed that the minimum reflection loss(RL_(min))of Fe–N-RGO reaches−74.05 dB(2.0 mm)and the maximum effective absorption bandwidth(EAB_(max))is 7.05 GHz(1.89 mm)even with a low filler loading of only 1 wt%.Combined with X-ray absorption spectra(XAFS),atomic force microscopy,and density functional theory calculation analysis,the Fe–N_(4) can be used as the polarization center to increase dipole polarization,interface polarization and defect-induced polarization due to d-p orbital hybridization and structural ***,electron migration within the Fe further leads to conduction loss,thereby synergistically promoting energy *** study demonstrates the effectiveness of metal-nitrogen doping in regulating the graphene′s dielectric properties,which provides an important basis for further investigation of the loss mechanism.

关键词： Electromagnetic wave absorption Fe-N-RGO Dipole polarization Conduction loss Impedance matching

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Dominant p-wave pairing induced by nearest-neighbor attraction in the square-lattice extended Hubbard model

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Physical Review B 2025年第2期111卷 024509-024509页

作者： Zhangkai Cao Jianyu Li Jiahao Su Tao Ying Ho-Kin Tang School of Science Harbin Institute of Technology Shenzhen 518055 China Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application Shenzhen 518055 China School of Physics Harbin Institute of Technology Harbin 150001 China

The two-dimensional Hubbard model is widely believed to capture the key ingredients of high-temperature superconductivity in cuprate materials. Here we report a constrained path quantum Monte Carlo study of the square-lattice extended Hubbard model with on-site Coulomb repulsion U and nearest-neighbor (NN) electron attraction V. Upon doping δ = 0.125, we find that NN electron attraction V significantly promotes an exotic spin-triplet (p-wave) pairing, with the p-wave pairing correlations growing stronger as V increases. Meanwhile, the dx2−y2-wave (d-wave) pairing in the intermediate coupling regime shows an insignificant response to the increase of V. The spin density wave order, which is observed near half filling in the particle-hole channel, is also almost unaffected by the NN electron attraction V, reinforcing the established relationship between d-wave superconductivity (SC) and spin order. As the doping becomes heavier (i.e., δ increases), the dominant region of p-wave pairing expands, further suppressing the presence of d-wave pairing. Our paper suggests the p-wave pairing region can be induced and further broadened by the NN electron attraction V, offering a feasible mechanism to realize p-wave SC in realistic cuprate materials.

关键词： Hubbard model

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Boosting the Melting Point Record to 4431 K: Simulated with Machine Learning Potential at Scan Accuracy

SSRN

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SSRN 2024年

作者： Dai, Fu-Zhi Zhu, Shipeng Hu, Jidong Xu, Yifen Hu, Yixuan Gu, Xin-Fu School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China AI for Science Institute Beijing100084 China Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials & Processing Technology Beijing100076 China School of Materials Science and Engineering Shanghai Jiao Tong University Shanghai200240 China

Carbides or carbonitrides in the Hf-Ta-C-N system are believed to exhibit the highest melting point, attracting significant interest for both scientific and engineering means. In this study, we developed a machine learning potential for Hf-Ta-C-N carbonitrides at Strongly Constrained and Appropriately Normed (SCAN) semi-local density functional accuracy. Furthermore, we proposed a novel critical equilibrium method for simulating melting points. Utilizing these two advancements, we successfully simulated solidus and liquidus lines of HfC1-x and TaC1-x, demonstrating excellent agreement with experiments. We then discovered new compounds with even higher melting points by employing Bayesian global optimization. The compound with the highest melting point found is Hf0.956Ta0.044C0.600N0.338, which has a melting point of 4431 K. We conducted an in-depth thermodynamic analysis in the HfC-HfN pseudo-binary system, confirming that the highest melting point in HfC1-xNx is close to 4500 K with x~0.35. We found that the addition of N has a dual effect: on one hand, it increases the enthalpy change due to melting with a maximum value at x~0.15;on the other hand, it reduces the entropy of the liquid phase and increases the entropy of the solid phase. This results in a maximum melting point at a specific N content. Furthermore, we discussed the effects of N alloying on thermal expansion and mechanical properties, which are invaluable for the ongoing development of carbonitrides. This research not only advances our understanding of Hf-Ta-C-N carbonitrides but also provides promising framework for future materials research and the development of materials with exceptional properties. © 2024, The Authors. All rights reserved.

关键词： Melting point

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High-Efficiency Photo-Induced Charge Transfer for SERS Sensing in N-Doped 3D-Graphene on Si Heterojunction

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Energy & Environmental Materials 2024年第2期7卷 268-276页

作者： Guanglin Zhang Jie Sun Genwang Wei Shan Zhang Zhengyi He Huijuan Wu Bingkun Wang Siwei Yang Guqiao Ding Zhiduo Liu Zhiwen Jin Caichao Ye Gang Wang Department of Microelectronic Science and Engineering School of Physical Science and TechnologyNingbo UniversityNingbo 315211China Department of Biochemistry and Molecular Biology School of Basic Medical SciencesShenzhen UniversityShenzhen 518071China Academy for Advanced Interdisciplinary Studies&Department of Materials Science and Engineering Guangdong Provincial Key Laboratory of Computational Science and Material DesignSouthern University of Science and TechnologyShenzhen 518055China State Key Laboratory of Functional Materials for Informatics Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China Centre for Quantum Physics Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE)School of PhysicsBeijing Institute of TechnologyBeijing 100081China School of Physical Science and Technology&Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education Lanzhou UniversityLanzhou 730000China

Nitrogen-doped three-dimensional graphene(N-doped 3D-graphene)is a graphene derivative with excellent adsorption capacity,large specific surface area,high porosity,and optoelectronic ***,N-doped 3D-graphene/Si heterojunctions were grown in situ directly on silicon(Si)substrates via plasma-assisted chemical vapor deposition(PACVD),which is promising for surface-enhanced Raman scattering(SERS)substrates *** analyses of theoretical simulation,incorporating N atoms in 3D-graphene are beneficial to increase the electronic state density of the system and enhance the charge transfer between the substrate and the target *** enhancement of the optical and electric fields benefits from the stronger light-matter interaction improved by the natural nano-resonator structure of N-doped *** as-prepared SERS substrates based on N-doped 3D-graphene/Si heterojunctions achieve ultra-low detection for various molecules:10^(-8)M for methylene blue(MB)and 10^(-9)M for crystal violet(CRV)with rhodamine(R6G)of 10^(10)*** practical detected,10^(-8)M thiram was precisely detected in apple peel *** results indicate that N-doped 3D-graphene/Si heterojunctions based-SERS substrates have promising applications in low-concentration molecular detection and food safety.

关键词： charge transfer DFT simulation N-doped 3D-graphene SERS Thiram detection

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A reflective display based on the electro-microfluidic assembly of particles within suppressed water-in-oil droplet array

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Light(science & Applications) 2023年第12期12卷 2742-2754页

作者： Shitao Shen Haoqiang Feng Yueming Deng Shuting Xie Zichuan Yi Mingliang Jin Guofu Zhou Paul Mulvaney Lingling Shui Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter Guangdong Provincial Key Laboratory of Nanophotonic Functional Materials and DevicesSchool of Information and Optoelectronic Science and EngineeringSouth China Normal University510006 GuangzhouChina International Joint Laboratory of Optofluidic Technology and System(LOTS) National Center for International Research on Green OptoelectronicsSouth China Academy of Advanced OptoelectronicsSouth China Normal University510006 GuangzhouPeople’s Republic of China School of Electronic Information University of Electronic Science and Technology of ChinaZhongshan Institute528402 ZhongshanChina ARC Centre of Excellence in Exciton Science School of ChemistryUniversity of MelbourneParkvilleVIC 3010Australia

Reflective displays have stimulated considerable interest because of their friendly readability and low energy ***,we develop a reflective display technique via an electro-microfluidic assembly of particles(eMAP)strategy whereby colored particles assemble into annular and planar structures inside a dyed water droplet to create"open"and"closed"states of a display ***-in-oil droplets are compressed within microwells to form a pixel *** particles dispersed in droplets are driven by deformation-strengthened dielectrophoretic force to achieve fast and reversible motion and assemble into multiple *** eMAP based device can display designed information in three primary colors with≥170°viewing angle,~0.14 s switching time,and bistability with an optimized material *** proposed technique demonstrates the basis of a high-performance and energy-saving reflective display,and the display speed and color quality could be further improved by structure and material optimization;exhibiting a potential reflective display technology.

关键词： deformation reflective fluid

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