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Nano Research 2024年第4期17卷 2429-2437页

作者： Liyuan Xiao Xue Bai Jingyi Han Tianmi Tang Siyu Chen Hui Qi Changmin Hou Fuquan Bai Zhenlu Wang Jingqi Guan institute of Physical {1. College of ChemistryJilin UniversityChangchun 130021China The Second Hospital of Jilin University Changchun 130021China State Key Laboratory of Inorganic Synthesis and Preparative chemistry College of ChemistryJilin UniversityChangchun 130012China Laboratory of Theoretical and computational {1. Institute of Theoretical ChemistryCollege of ChemistryChangchun 130023China

As a four-electron transfer reaction,oxygen evolution reaction(OER)is limited by large overpotential and slow ***,we in-situ synthesized two-dimensional(2D)Ni-Fe metal-organic framework nanosheets on nickel foam(NixFe-TPA/NF,TPA=terephthalic acid)for oxygen evolution in alkaline and alkaline seawater *** 1.M KOH,Ni3Fe-TPA/NF shows a low overpotential(η1.)of 1.9 mV at 1. mA·cm^(-2) and an ultra-low overpotential of only 260 mV at 500 mA·cm^(-2).In alkaline seawater,Ni3Fe-TPA/NF still provides impressive OER performance,with anη1. of 265 ***-situ Raman characterization results show that the phase transition occurs during the OER,and Ni3FeOOH with more oxygen vacancies is in-situ formed,reducing the OER energy *** functional theory(DFT)reveals that the synergy between Ni and Fe reduces the energy barrier and accelerates the rate-determining *** addition,the ultra-thin 2D sheet structure and the close combination of Ni3FeOOH and highly conductive NF support ensure the high catalytic OER ***,the surface reconstruction and structural modification strategy can be used to design and prepare high-performance OER electrocatalysts for energy-related applications.

关键词： density functional theory(DFT)calculation Ni3FeOOH oxygen evolution reaction seawater electrolysis surface reconstruction

Exploration of microscopic physical processes of Z-pinch by a modified electrostatic direct implicit particle-in-cell algorithm

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Chinese Physics B 2024年第9期33卷 433-442页

作者： Kaixuan Li Cheng Ning Ye Dong Chuang Xue institute of Applied Physics and {1. Mathematics Beijing 100088China

For investigating efficiently the stagnation kinetic-process of Z-pinch,we develop a novel modified electrostatic implicit particle-in-cell algorithm in radial one-dimension for Z-pinch simulation in which a small-angle cumulative binary collision algorithm is *** our algorithm,the electric field in z-direction is solved by a parallel electrode-plate model,the azimuthal magnetic field is obtained by Ampere’s law,and the term for charged particle gyromotion is approximated by the cross product of the averaged velocity and magnetic *** simulation results of 2 MA deuterium plasma shell Zpinch,the mass-center implosion trajectory agrees generally with that obtained by one-dimensional MHD simulation,and the plasma current also closely aligns with the external *** phase space diagrams and radial-velocity probability distributions of ions and electrons are *** main kinetic characteristic of electron motion is thermal equilibrium and oscillation,which should be oscillated around the ions,while that of ion motion is implosion *** the region of stagnation radius,the radial-velocity probability distribution of ions transits from the non-equilibrium to equilibrium state with the current increasing,while of electrons is basically the equilibrium *** the initial ion density and current peak are not high enough,the ions may not reach their thermal equilibrium state through collisions even in its stagnation phase.

关键词： Z-pinch particle-in-cell ion heating charged particle collisions

Covalent triazine frameworks modified by ultrafine Pt nanoparticles for efficient photocatalytic hydrogen production

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Nano Research 2024年第6期17卷 4908-4915页

作者： Xu Han Xueying Ge Wen-Wen He Wangwang Shen Tao Zhou Jian-Sen Wang Rong-Lin Zhong Abdullah MAl-Enizi Ayman Nafady Shengqian Ma School of chemistry and Life Science Advanced Institute of Materials ScienceChangchun University of TechnologyChangchun 130012China Laboratory of Theoretical and computational {1. Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130021China Department of chemistry University of North Texas1508 W.Mulberry St.DentonTX 76201USA Department of chemistry College of ScienceKing Saud UniversityRiyadh 11451Saudi Arabia

Pt nanoparticles(PtNPs)as active species have always been considered as one of the best semiconductor materials for photocatalytic hydrogen *** this study,a Schottky heterojunction has been successfully constructed by evenly loading ultrafine PtNPs onto a triazine-based covalent organic frameworks(COFs).This strategy maintained the high activity of these ultra-small PtNPs while maximizing the utilization of the Pt active *** fabricated PtNPs@covalent triazine-based framework-1.CTF-1.composite accomplished a significantly high rate of hydrogen evolution(20.0 mmol·g^(−1.·h^(−1.,apparent quantum efficiency(AQE)=7.6%,atλ=450 nm)with 0.40 wt.%Pt loading,giving rise to a 44-fold-increase in the efficiency of the photocatalytic hydrogen production compared to the pristine *** calculations revealed that the strong electron transfer(Q(Pt)=−0.726 qe,in the analysis of Bader charge,Q(Pt)is the charge quantity transferred from Pt cluster to CTF-1.and qe is the unit of charge transfer quantity)between PtNPs and CTF-1.triggers a strong interaction,which makes PtNPs being firmly attached to the structure of CTF-1.thereby enabling high stability and excellent hydrogen production ***,the hydrogen binding free energy(ΔGH*)of PtNPs@CTF-1.is much lower than that of the unmodified CTF-1.leading to a much lower intermediate state and hence a significant improvement in photocatalytic *** overall findings of this work provide a new platform to incorporate metallic NPs into COFs for the design and fabrication of highly efficient photocatalysts.

关键词： Pt nanoparticles covalent triazine-based framework-1.CTF-1. photocatalysts hydrogen evolution reaction

INCOMPRESSIBLE LIMIT OF IDEAL MAGNETOHYDRODYNAMICS IN A DOMAIN WITH BOUNDARIES

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Acta Mathematica Scientia 2024年第4期44卷 1441-1465页

作者： Qiangchang JU Jiawei WANG institute of Applied Physics and {1. Mathematics Beijing 100088China

We study the incompressible limit of classical solutions to compressible ideal magneto-hydrodynamics in a domain with a flat *** boundary condition is characteristic and the initial data is *** first establish the uniform existence of classical solutions with respect to the Mach ***,we prove that the solutions converge to the solution of the incompressible MHD *** particular,we obtain a stronger convergence result by using the dispersion of acoustic waves in the half space.

关键词： incompressible limit ideal MHD equations boundary condition general initial data

Direct visualization of laser-driven dynamic fragmentation in tin by in situ x-ray diffraction

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Matter and Radiation at Extremes 2024年第5期9卷 109-114页

作者： Jing Yang Xinxin Wang Liang Xu Qiannan Wang Yi Sun Jiangtao Li Lin Zhang Yinghua Li Yuying Yu Pei Wang Qiang Wu Jianbo Hu Laboratory for Shock Wave and Detonation Physics Institute of Fluid PhysicsChina Academy of Engineering PhysicsMianyang 621900China Laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100094China

We present a novel method for investigating laser-driven dynamic fragmentation in tin using in situ X-ray *** experimental results demonstrate the feasibility of the method for simultaneously identifying the phase and temperature of fragments through analysis of the diffraction ***,we observe a deviation from the widely accepted isentropic release assumption,with the temperature of the fragments being found to be more than 1.0 K higher than expected,owing to the release of plastic work during dynamic *** findings are further verified through extensive large-scale molecular dynamics simulations,in which strain energies are found to be transferred into thermal energies during the nucleation and growth of voids,leading to an increase in *** findings thus provide crucial insights into the impact-driven dynamic fragmentation phenomenon and reveal the significant influence of plastic work on material response during shock release.

关键词： dynamic release diffraction

Universal Machine Learning Kohn–Sham Hamiltonian for Materials

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Chinese Physics Letters 2024年第7期41卷 95-110页

作者：钟阳于宏宇杨吉辉郭星宇向红军龚新高 Key Laboratory of computational Physical Sciences(Ministry of Education) Institute of Computational Physical SciencesState Key Laboratory of Surface Physicsand Department of PhysicsFudan UniversityShanghai 200433China Shanghai Qi Zhi institute Shanghai 200030China

While density functional theory(DFT)serves as a prevalent computational approach in electronic structure calculations,its computational demands and scalability limitations ***,leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure *** advancements,challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still *** these hurdles,this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials *** demonstrate its generality in predicting electronic structures across the whole periodic table,including complex multi-elemental systems,solid-state electrolytes,Moir´e twisted bilayer heterostructure,and metal-organic ***,we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets,identifying 3940 crystals with direct band gaps and 51.9 crystals with flat *** offering a reliable efficient framework for computing electronic properties,this universal Hamiltonian model lays the groundwork for advancements in diverse fields,such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.

关键词： Hamiltonian utilize twisted

Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

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Chinese Physics B 2024年第4期33卷 701-710页

作者：陈子航盛杰刘瑜施小明黄厚兵许可王越超武帅孙博刘海风宋海峰 School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Advanced Research institute of Multidisciplinary Science Beijing Institute of TechnologyBeijing 100081China Laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics University of Science and Technology BeijingBeijing 100083China

Hydride precipitation in zirconium cladding materials can damage their integrity and *** temperature and material defects have a significant effect on the dynamic growth of *** this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(61. K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium *** results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride *** ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree *** escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection ***,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial ***,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack *** research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

关键词： zirconium hydride phase-field method temperature effect mismatch degree

The microscopic formation mechanism of O+H_(2) products from photodissociation of H_(2)O

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Chinese Journal of Structural chemistry 2024年第5期43卷 11-13页

作者： Yubang Li Xixi Hu Daiqian Xie Kuang Yaming Honors School Jiangsu Key Laboratory of Vehicle Emissions ControlNanjing UniversityNanjing210023China institute of Theoretical and {1. chemistry Key Laboratory of Mesoscopic ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing210023China

Photodissociation dynamics of water involving its B electronic states yielding OH(A^(2)Σ+/X^(2)Π)+H(^(2)S)products has been intensively investi-gated by both experimental and theoretical studies[1..Theoretically,the Dobbyn-Knowles potential energy surfaces(DK PESs)[2]based on limited complete active space self-consistent field(CASSCF)points were used in dynamic studies for water photodissociation and O+H_(2)reaction about 20 years ago,but the accuracy is not enough to meet current re-quirements.

关键词： mechanism enough yielding

Highly active organocatalyst from a trivalent phosphazenium salt for ring-opening copolymerization of epoxides and cyclic anhydrides enhanced by hydrogen bonding interactions

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Science China chemistry 2024年第9期67卷 3111-3120页

作者： Chunhuan Jiang Junqi Wang Xiaoyu Liu Xiaoxia You Ronglin Zhong Chuanli Ren Zhibo Li Key Laboratory of Biobased Polymer Materials Shandong Provincial Education DepartmentCollege of Polymer Science and EngineeringQingdao University of Science and TechnologyQingdao 266042China College of Chemical Engineering Qingdao University of Science and TechnologyQingdao 266042China Laboratory of Theoretical and computational {1. Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130012China

It is highly desirable to develop simple organocatalysts for the controlled ring-opening alternating copolymerization(ROAC)of epoxides and cyclic anhydrides,leading to high molecular weight ***,a phosphazenium salt,namely tri[tris(dimethylamino)phosphoranylidenamino]phosphonium chloride(P_(4)^(+)Cl^(-)),is developed as a catalyst for the ROAC of epoxides and cyclic ***,the combination of P_(4)^(+)Cl^(-)with a protonic initiator,such as 1.4-benzenedimethanol(BDM)exhibited high efficiency in the copolymerization of propylene oxide(PO)and phthalic anhydride(PA).This led to the production of polyester with an exceptional high molecular weight(M_n)of up to 1.6 k Da,which represented a rare example of poly(PO-alt-PA)with Mnsurpassing 1.0 k *** that the core P atom is trivalent status and the tris[tris(dimethylamino)]phosphoranyl group will share one proton in the P_(4)^(+)Cl^(-)*** combined with protonic species,the P_(4)^(+)Cl^(-)will not only serve as a proton acceptor but also as a hydrogen bonding donor for the cyclic ***,it was assumed that the P_(4)^(+)plus proton served dual role in mimic of base/urea pair to effectively catalyze ROAC,which was supported by density functional theory(DFT)calculations.

关键词： ring-opening copolymerization organocatalyst epoxides cyclic anhydrides phosphazenium salt

Advancing oxygen separation:insights from experimental and computational analysis of La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1.O_(3-δ)(M=Cu,Zn)oxygen transport membranes

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Frontiers of Chemical Science and Engineering 2024年第6期18卷 17-29页

作者： Guoxing Chen Wenmei Liu Marc Widenmeyer Xiao Yu Zhijun Zhao Songhak Yoon Ruijuan Yan Wenjie Xie Armin Feldhoff Gert Homm Emanuel Ionescu Maria Fyta Anke Weidenkaff Fraunhofer Research Institution for Materials Recycling and Resource Strategies IWKS Alzenau 63755Germany Electrochemistry Laboratory Paul Scherrer InstituteVilligen PSI 5232Switzerland Department of Materials and Earth Sciences Materials and ResourcesTechnical University of DarmstadtDarmstadt 64287Germany institute of Physical {1. and Electro{1. Leibniz University HannoverHannover 30167Germany institute for {1. Physics University of StuttgartStuttgart 70569Germany computational Biotechnology RWTH AachenAachen 52074Germany

In this study,perovskite-type La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1.O_(3-δ)(M=Cu,Zn)powders were synthesized using a scalable reverse co-precipitation method,presenting them as novel materials for oxygen transport *** comprehensive study covered various aspects including oxygen permeability,crystal structure,conductivity,morphology,CO_(2) tolerance,and long-term regenerative durability with a focus on phase structure and *** membrane La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1.O_(3-δ)exhibited high oxygen permeation fluxes,reaching up to 0.88 and 0.64 mL·min^(−1.·cm^(−2) under air/He and air/CO_(2) gradients at 1.73 K,*** 1.00 h of CO_(2) exposure,the perovskite structure remained intact,showcasing superior CO_(2) resistance.A combination of first principles simulations and experimental measurements was employed to deepen the understanding of Cu/Zn substitution effects on the structure,oxygen vacancy formation,and transport behavior of the *** findings underscore the potential of this highly CO_(2)-tolerant membrane for applications in high-temperature oxygen *** enhanced insights into the oxygen transport mechanism contribute to the advancement of next-generation membrane materials.

关键词： perovskite oxygen permeation membrane oxygennionsdiffusiono xygen vacancy formation energy energy barrier