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MOF-derived nitrogen-doped iron–nickel oxide carbon nanotubes as efficient oxygen electrocatalyst for long-life rechargeable zinc–air batteries

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Rare Metals 2023年第10期42卷 3326-3336页

作者： Tao Zhao Yu-Hang Wu Zhi-Rong Song Xue Wang Rui-Lian Yin Hui Xu Hui Cui Xie-Hong Cao Jun-Kuo Gao School of Materials Science and Engineering Institute of Functional Porous MaterialsZhejiang Sci-Tech UniversityHangzhou310018China College of Materials Science and Engineering Pinghu Institute of Advanced MaterialsZhejiang University of TechnologyHangzhou310014China Institute of Optoelectronic Materials and Devices China Jiliang UniversityHangzhou310018China Physics Division Argonne National LaboratoryLemontIL60439USA Department of Chemistry and International Institute for Nanotechnology(IIN) Northwestern UniversityEvanstonIL60208USA

Electrocatalysts with high activities are crucial for highenergy-density Zn-air ***,the sluggish kinetics of oxygen evolution reaction(OER)and oxygen reduction reaction(ORR)on the electrocatalysts hindered the development of Zn-air ***,a new class of MOF-derived nitrogen-doped carbon nanotubes encapsulated with bimetallic oxide(FeNiO@NCNT)through facile pyrolysis strategy is *** FeNiO@NCNT exhibits high catalytic activities for both OER and ORR.

关键词： nickel catalyst carbon

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Selective inhibition effects on cancer cells and bacteria of Ni–Ti–O nanoporous layers grown on biomedical NiTi alloy by anodization

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Rare Metals 2022年第1期41卷 78-85页

作者： Yan-Lian Liu Yong-Hua Sun Ya Zhao Chun-Lin Li Fei-Long Zhao Xiao-Hong Yao Rui-Qiang Hang Paul K.Chu School of Mechanical Engineering North University of ChinaTaiyuan 030051China Laboratory of Biomaterial Surfaces and Interfaces Institute of New Carbon MaterialsTaiyuan University of TechnologyTaiyuan 030024China Department of Physics Department of Materials Science and Engineeringand Department of Biomedical EngineeringCity University of Hong KongHong Kong 999077China

Stents made of nearly equiatomic NiTi alloy are used to treat malignant obstruction caused by cancer,but prevention of re-obstruction after surgery is still a challenge because the bare stents possess poor anticancer and antibacterial properties to inhibit cancer/bacteria *** present work aims at endowing the NiTi alloy with anticancer and antibacterial abilities by surface ***–Ti–O nanoporous layers with different thicknesses were prepared on NiTi by anodization,and biological experiments were conducted to evaluate the effects on gram-positive Staphylococcus aureus,human lung epithelial cancer cells(A549),as well as human endothelial cells(***926).The nanoporous layer with a thickness of 10.1 lm inhibits growth of cancer cells and kill bacteria but shows little adverse effects on normal *** selectivity is related to the larger amount of Ni ions leached from the sample in the acidic microenvironment of cancer cells in comparison with normal *** Ni–Ti–O nanoporous layers are promising as coatings on NiTi stents to prevent re-obstruction after surgery.

关键词： Nickel–titanium alloy Anodization Nanopores Anticancer ability Antibacterial ability

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Heterogeneous flexibility can contribute to chromatin segregation in the cell nucleus

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Physical Review E 2024年第1期110卷 014403-014403页

作者： Martin Girard Monica Olvera de la Cruz John F. Marko Aykut Erbaş 55128 Mainz Germany Department of Materials Science and Engineering Department of Chemistry Department of Chemical and Biological Engineering and Department of Physics and Astronomy Department of Molecular Biosciences and Department of Physics and Astronomy UNAM-National Nanotechnology Research Center and Institute of Materials Science & Nanotechnology

The highly and slightly condensed forms of chromatin, heterochromatin and euchromatin, respectively, segregate in the cell nucleus. Heterochromatin is more abundant in the nucleus periphery. Here we study the mechanism of heterochromatin segregation by modeling interphase chromosomes as diblock ring copolymers confined in a rigid spherical shell using molecular dynamics simulations. In our model, heterochromatin and euchromatin are distinguished by their bending stiffnesses only, while an interaction potential between the spherical shell and chromatin is used to model lamin-associated proteins. Our simulations indicate that in the absence of attractive interactions between the nuclear shell and the chromatin, most heterochromatin segregates towards the nuclear interior due to the depletion of less flexible heterochromatin segments from the nuclear periphery. This inverted chromatin distribution,which is opposite to the conventional case with heterochromatin dominating at the periphery, is in accord with experimental observations in rod cells. This “inversion” is also found to be independent of the heterochromatin concentration and chromosome number. The chromatin distribution at the periphery found in vivo can be recovered by further increasing the bending stiffness of heterochromatin segments or by turning on attractive interactions between the nuclear shell and heterochromatin. Our results indicate that the bending stiffness of chromatin could be a contributor to chromosome organization along with differential effects of HP1α-driven phase segregation and of loop extruders and interactions with the nuclear envelope and topological constraints.

关键词： Biomolecular & subcellular processes Genome organization Persistence length Chromatin Ring polymers Molecular dynamics

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Data-driven modeling of dislocation mobility from atomistics using physicsinformed machine learning

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npj Computational materials 2024年第1期10卷 937-948页

作者： Yifeng Tian Soumendu Bagchi Liam Myhill GiacomoPo Enrique Martinez Yen Ting Lin Nithin Mathew Danny Perez Information Sciences Group ComputerComputational and Statistical Sciences Division(CCS-3)Los Alamos National LaboratoryLos Alamos87545 NMUSA Physics and Chemistry of Materials Theoretical Division(T-1)Los Alamos National LaboratoryLos Alamos87545 NMUSA Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeUSA Department of Materials Science and Engineering Clemson UniversityClemson29623 SCUSA Department of Mechanical and Aerospace Engineering University of MiamiMiami33146 FLUSA

Dislocationmobility,which dictates the response of dislocations to an applied stress,is a fundamental property of crystalline materials that governs the evolution of plastic *** approaches for deriving mobility laws rely on phenomenological models of the underlying physics,whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and *** tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress,temperature,and local environment,such as body-centered cubic crystals(BCC)metals and *** this paper,we present a novel,uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations,using Graph Neural Networks(GNN)with a physics-informed *** demonstrate that this physics-informed Graph Neural Network(PI-GNN)framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

关键词： stress dislocation consuming

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Single-Molecule Confinement Induced Intrinsic Multi-Electron Redox-Activity to Enhance Supercapacitor Performance

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Energy & Environmental materials 2023年第4期6卷 227-238页

作者： Su Yang Meiling Wang Yong Zhang Pinyi He Wenhua Cong Chongji Wang Qiankun Yang Xuguang Liu Tian Wang Xianming Zhang Jiadong Zhou College of Materials Science and Engineering Taiyuan University of TechnologyTaiyuan 030024China Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement(Ministry of Education) Beijing Key Lab of Nanophotonics&Ultrafine Optoelectronic Systemsand School of PhysicsBeijing Institute of TechnologyBeijing 100081China School of Materials Science and engineering Central South UniversityChangsha 410083China Department of Chemistry National University of Singapore3 Science Drive 3117543Singapore Key Laboratory of Interface Science and Engineering in Advanced Materials Ministry of Education (Taiyuan University of Technology)Taiyuan 030024China

Aggregation of polyoxometalates(POM)is largely responsible for the reduced performance of POM-based energy-storage *** address this challenge,here,the precise confinement of single Keggin-type POM molecule in a porous carbon(PC)of unimodal super-micropore(micro-PC)is *** precise single-molecule confinement enables sufficient activity center exposure and maximum electron-transfer from micro-PC to POM,which well stabilizes the electron-accepting molecules and thoroughly activates its inherent multi-electron *** particular,the redox-activities and electron-accepting properties of the confined POM molecule are revealed to be super-micropore pore size-dependent by experiment and spectroscopy as well as theoretical ***,the molecularly dispersed POM molecules confined steadily in the“cage”of micro-PC exhibit unprecedented large-negative-potential stability and multiple-peak redox-activity at an ultra-low loading of~11.4 wt%.As a result,the fabricated solid-state supercapacitor achieves a remarkable areal capacitance,ultrahigh energy and power density of 443 mF cm^(-2),0.12 mWh cm^(-2)and 21.1 mW cm^(-2),*** work establishes a novel strategy for the precise confinement of single POM molecule,providing a versatile approach to inducing the intrinsic activity of POMs for advanced energy-storage systems.

关键词： intrinsic redox-activity polyoxometalates single-molecule confinement supercapacitor

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Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La3Ni2O7

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Physical Review B 2024年第6期110卷 L060510-L060510页

作者： Yang Zhang Ling-Fang Lin Adriana Moreo Thomas A. Maier Elbio Dagotto Department of Physics and Astronomy Materials Science and Technology Division Computational Sciences and Engineering Division

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La3Ni2O7, we comprehensively study this system using ab initio and random-phase approximation techniques. Our analysis unveils similarities between this novel La3Ni2O7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the eg orbitals. Pressure primarily increases the bandwidths of the Ni eg bands, suggesting an enhancement of the itinerant properties of those eg states. By changing the cell volume ratio V/V0 from 0.9 to 1.10, we found that the bilayer structure in La3Ni2O7 always has lower energy than the single-layer trilayer stacking La3Ni2O7. In addition, we observe a “self-doping” effect (compared to the average 1.5 electrons per eg orbital per site of the entire structure) from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading dx2−y2-wave pairing state that is restricted to the single layer. Because the effective coupling between the single layers is very weak, due to the nonsuperconducting trilayer in-between, this suggests that the superconducting transition temperature Tc in this structure should be much lower than in the bilayer structure.

关键词： Multiband superconductivity Pairing mechanisms Superconductivity High-temperature superconductors Nickelates Electron-correlation calculations First-principles calculations Hubbard model Random phase approximation Wannier function methods

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Charge-Transfer-Induced Interfacial Ferromagnetism in Ferromagnet-Free Oxide Heterostructures

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ACS Nano 2024年第12期18卷 9232-9241页

作者： Zheng, Jie Shi, Wenxiao Li, Zhe Zhang, Jing Yang, Chao-Yao Zhu, Zhaozhao Wang, Mengqin Zhang, Jine Han, Furong Zhang, Hui Chen, Yunzhong Hu, Fengxia Shen, Baogen Chen, Yuansha Sun, Jirong Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences Beijing100190 China School of Physical Sciences University of Chinese Academy of Sciences Beijing100049 China Songshan Lake Materials Laboratory Guangdong Dongguan523808 China Department of Materials Science and Engineering National Yang Ming Chiao Tung University Hsinchu300 Taiwan School of Integrated Circuit Science and Engineering Beihang University Beijing100191 China Ningbo Institute of Materials Technology & Engineering Chinese Academy of Sciences Zhejiang Ningbo315201 China Spintronics Institute School of Physics and Technology University of Jinan Jinan250022 China

Due to the strong interlayer coupling between multiple degrees of freedom, oxide heterostructures have demonstrated exotic properties that are not shown by their bulk counterparts. One of the most interesting properties is ferromagnetism at the interface formed between "nonferromagnetic" compounds. Here we report on the interfacial ferromagnetic phase induced in the superlattices consisting of the two paramagnetic oxides CaRuO3 (CRO) and LaNiO3 (LNO). By varying the sublayer thickness in the superlattice period, we demonstrate that the ferromagnetic order has been established in both CaRuO3 and LaNiO3 sublayers, exhibiting an identical Curie temperature of ∼75 K. The X-ray absorption spectra suggest a strong charge transfer from Ru to Ni at the interface, triggering superexchange interactions between Ru/Ni ions and giving rise to the emergent ferromagnetic phase. Moreover, the X-ray linear dichroism spectra reveal the preferential occupancy of the d3z2-r2 orbital for the Ru ions and the dx2-y2 orbital for the Ni ions in the heterostructure. This leads to different magnetic anisotropy of the superlattices when they are dominated by CRO or LNO sublayers. This work clearly demonstrates a charge-transfer-induced interfacial ferromagnetic phase in the whole ferromagnet-free oxide heterostructures, offering a feasible way to tailor oxide materials for desired functionalities. © 2024 American Chemical Society.

关键词： Ferromagnetism

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Effect of epoxy resin and barium zirconate titanate contents on the piezoelectric properties of a 0–3 barium zirconate titanate-Portland cement composite with epoxy resin addition

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Ceramics International 2023年第11期49卷 18195-18202页

作者： Wittinanon, Thanyapon Rianyoi, Rattiyakorn Potong, Ruamporn Pan, Huang Hsing Chaipanich, Arnon Department of Physics and Materials Science Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Division of Physics Faculty of Science and Technology Rajamangala University of Technology Thanyaburi Pathum Thani12110 Thailand Department of Civil Engineering National Kaohsiung University of Science and Technology Kaohsiung80778 Taiwan Center of Excellence in Materials Science and Technology Chiang Mai University Chiang Mai 50200 Thailand

A 0–3 piezoelectric ceramic-Portland cement (PC) composite with different compositions was fabricated and investigated with the following components: BZT (40, 50, and 60 vol% represented as BZT40, BZT60, and BZT60, respectively) and epoxy resin (0, 3, 5, and 7 vol% represented as ER0, ER3, ER5, and ER7, respectively). Experimental results show that increasing ER content (0–7 vol%) led to an increase in density (ρc), for 50% BZT increased from 3.42 to 3.55 g/cm3 and a decrease in porosity, from 12.71 to 11.67% (for 50%BZT) and acoustic impedance (Zc) value increased from 9.67 to 8.84 × 106 kg/m·s2. Both Εr and tanδ decreased with increasing ER content. ER as the third phase resulted in a lower leakage current and the BZT60ER7 composite is found to have the lowest leakage current (20 μA). Increasing ER content led to a decrease in the piezoelectric charge coefficient (d33). However, a notable increase in piezoelectric voltage coefficient (g33) with increasing ER content up to 3 vol% was found. The optimization of both Zc and g33 in this study can be observed in BZT50ER3 composite (Zc = 9.16 × 106 kg/m2·s and g33 = 13.9 × 10−3 V m/N). In addition, the highest planar electromechanical coupling factor (kp = 17.97%) and thickness electromechanical coupling factor (kt = 17.75%) can be observed in BZT60ER7 composite. © 2023 Elsevier Ltd and Techna Group S.r.l.

关键词： Epoxy resins

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Scalable synthesized high-performance TiO_(2)-Si-C hybrid anode for lithium batteries

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Journal of Energy Chemistry 2023年第2期77卷 348-358,I0009页

作者： Liao Shen Chengjie Xu Jingguo Gao Jianming Tao Qiaobao Zhang Yue Chen Yingbin Lin Zhigao Huang Jiaxin Li College of Physics and Energy Fujian Provincial Solar Energy Conversion and Energy Storage Engineering Technology Research CenterFujian Normal UniversityFuzhou 350117FujianChina Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials Fuzhou 350117FujianChina Fujian Provincial Collaborative Innovation Center for Advanced High-Field Superconducting Materials and Engineering Fuzhou 350117FujianChina Department of Materials Science and Engineering College of MaterialsXiamen UniversityXiamen 361005FujianChina

At present,developing a simple strategy to effectively solve the shackles of volume expansion,poor conductivity and interface compatibility faced by Si-C anode in lithium batteries(LIBs)is the key to its ***,low-cost nano-Si powders were prepared from Si-waste of solar-cells by sanding treatment,which can effectively reduce the commercialization cost for Si-C ***,micro-nano structured Gr@Si/C/TiO_(2) anode materials with graphite(Gr)as the inner core,TiO_(2)-doped and carbon-coated Si as the outer coating-layer,were synthesized at kilogram-scale per milling *** characterization results indicate that TiO_(2)-doped carbon layer can improve the interface compatibility with the electrolyte,further promote the reduction of electrode polarization,and finally enhance the battery performance for the Gr@Si/C/TiO_(2) ***,Gr@Si/C/TiO_(2) composites can output excellent LIB performance,especially with high initial coulombic efficiency(ICE)of 82.51%and large average reversible capacity of~810 mA h g^(-1) at 0.8 A g^(-1) after 1000 ***,Gr@Si/C/TiO_(2)‖NCM811 pouch full cells deliver impressive performance especially with high energy density of~489.3 W h kg^(-1) based on the total weight of active materials,suggesting its promising application in the high performance LIBs.

关键词： Lithium-ion batteries Si-C anodes Kilogram-scale preparation Interface compatibility Electrochemical mechanism

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Lead halide perovskite sensitized WSe_(2) photodiodes with ultrahigh open circuit voltages

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eLight 2023年第1期3卷 188-197页

作者： Sung-Joon Lee Hung-Chieh Cheng Yiliu Wang Boxuan Zhou Dehui Li Gongming Wang Yuan Liu Jian Guo Hao Wu Dae Joon Kang Yu Huang Xiangfeng Duan Department of Materials Science and Engineering University of CaliforniaLos AngelesCAUSA Department of Physics Sungkyunkwan UniversitySuwonRepublic of Korea Department of Chemistry and Biochemistry University of CaliforniaLos AngelesCAUSA Present Address:Materials Science and Technology Division U.S.Naval Research LaboratoryWashingtonDCUSA

Two-dimensional semiconductors(2DSCs)have attracted considerable interests for optoelectronic devices,but are often plagued by the difficulties in tailoring the charge doping type and poor optical absorption due to their atomically thin ***,we report a methylammonium lead iodide perovskite(CH_(3)NH_(3)PbI_(3))/2DSC heterojunction device,in which the electric-field controllable ion migration in the perovskite layer is exploited to induce reversible electron-and hole-doping effects in the underlying monolayer tungsten diselenide(WSe_(2))to form a programmable p-n *** the same time,the CH_(3)NH_(3)PbI_(3) layer functions as a highly efficient sensitization layer to greatly boost the optical absorption and external quantum efficiency(EQE)of the resulting *** asymmetrically poling the perovskite layer,gold-contacted CH_(3)NH_(3)PbI_(3)/WSe_(2) devices show a switchable open circuit voltage up to 0.78 V,along with a high EQE of 84.3%.The integration of tunable graphene-contacts further improves the photodiode performance to achieve a highest open circuit voltage of 1.08 V and a maximum EQE of 91.3%,greatly exceeding those achieved previously in 2DSC lateral *** studies establish a non-invasive approach to switch optoelectronic functions and open up a new avenue toward high-performance reconfigurable optoelectronic devices from 2DSCs.

关键词： Electrostatic doping programmable optoelectronic devices Lead halide perovskite Two-dimensional

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