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Progress in Natural Science:materials International 2024年第3期34卷 512-523页

作者： Xin Tong Hao Ye Yunrou Wu Xinxing Zhan Manqi Gu Shixia Luo Jiangning Gong Juan Tiana Yadian Xie School of chemistry and Material Science Guizhou Normal University Center for the physics of low-dimensional materials School of Physics and Electronics School of Future Technology Henan University key laboratory of low-dimensional materials and Big Data Guizhou Minzu University

High-entropy alloy nanoparticles(HEA-NPs) have recently sparked great interest in materials science. Their solidsolution states, derived from distinct HEA configurations, make them promising candidates for catalysts with exceptional activity, stability, and tunable performance. However, a comprehensive understanding of the underlying mechanisms governing their electrocatalytic behavior is still lacking, hindering the rational design of HEA electrocatalysts. This review summarizes the fundamental knowledge of HEA-NPs, including the structureactivity correlations of HEA-NPs, diverse synthesis strategies, and applications in electrochemical catalysis. The design strategies for guiding improvements in tunable performance were highlighted. The article concludes with insights, perspectives, and future directions, encapsulating the state-of-the-art knowledge and paving the way for further exploration in this dynamic field.

关键词： Electrochemical catalysis High-entropy alloy nanoparticles Structure-activity correlations Synthesis strategies

Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties

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Energy & Environmental materials 2024年第6期7卷 388-398页

作者： Yue Wang Yinchang Zhao Jun Ni Zhenhong Dai department of physics Yantai UniversityYantai 264005China State key laboratory of low-dimensional Quantum physics Department of PhysicsTsinghua UniversityBeijing 100084China

We employ advanced first principles methodology,merging self-consistent phonon theory and the Boltzmann transport equation,to comprehensively explore the thermal transport and thermoelectric properties of ***,the study accounts for the impact of quartic anharmonicity on phonon group velocities in the pursuit of lattice thermal conductivity and investigates 3ph and 4ph scattering processes on phonon *** various methodologies,including examining atomic vibrational modes and analyzing 3ph and 4ph scattering processes,the article unveils microphysical mechanisms contributing to the lowκL within *** features include significant anisotropy in Cd atoms,pronounced anharmonicity in K atoms,and relative vibrations in non-equivalent As atomic *** atoms,situated between As layers,exhibit rattling modes and strong lattice anharmonicity,contributing to the observed lowκ*** flat bands near the valence band maximum translate into high PF,aligning with ultralowκL for exceptional thermoelectric *** optimal temperature and carrier concentration doping,outstanding ZT values are achieved:4.25(a(b)-axis,p-type,3×10^(19)cm^(−3),500 K),0.90(c-axis,p-type,5×10^(20)cm^(−3),700 K),1.61(a(b)-axis,n-type,2×10^(18)cm^(−3),700 K),and 3.06(c-axis,n-type,9×10^(17)cm^(−3),700 K).

关键词： anharmonic lattice dynamics electron transport characteristics first principles calculation lattice thermal transport octahedron thermoelectric properties

Band structures of strained kagome lattices

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Chinese physics B 2024年第2期33卷 456-463页

作者：徐露婷杨帆 Center for Joint Quantum Studies and department of physics School of ScienceTianjin UniversityTianjin 300354China Tianjin key laboratory of low dimensional materials physics and Preparing Technology Department of PhysicsTianjin UniversityTianjin 300354China

materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy *** theoretically investigate the evolution of electronic band structures of kagome lattices in response to uniaxial strain using both a tight-binding model and an antidot model based on a periodic muffin-tin *** is found that the Dirac points move with applied ***,the flat band of unstrained kagome lattices is found to develop into a highly anisotropic shape under a stretching strain along y direction,forming a partially flat band with a region dispersionless along ky direction while dispersive along kx *** results shed light on the possibility of engineering the electronic band structures of kagome materials by mechanical strain.

关键词： kagome lattice strain band structure engineering

Tailoring Electrode–Electrolyte Interface Using an Electron-Deficient Borate-Based Additive in MgTFSI_(2)-MgCl_(2)/DME Electrolyte for Rechargeable Magnesium Batteries

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Energy & Environmental materials 2024年第6期7卷 167-175页

作者： Haiyan Fan Xinxin Zhang Jianhua Xiao Wenjie Chen Qiyuan Lin Zi Shyun Ng Yitao Lin Yi Su Ludi Pan Yipeng Su Shuaiyang Ren Haowen Liu Xuanzhang Li Yuegang Zhang State key laboratory of low dimensional Quantum physics and department of physics Tsinghua UniversityBeijing 100084China Frontier Science Center for Quantum Information Beijing 100084China

Rechargeable magnesium metal batteries need an electrolyte that forms a stable and ionically conductive solid electrolyte interphase(SEI)on the ***,we used molecular dynamic simulation,density functional theory calculation,and X-ray photoelectron spectroscopy analysis to investigate the solvation structures and SEI compositions in electrolytes consisting of dual-salts,magnesium bis(trifluoromethanesulfonyl)imide(MgTFSI_(2)),and MgCl_(2),with different additives in 1,2-dimethoxyethane(DME)*** found that the formed[Mg_(3)(μ-Cl)_(4)(DME)mTFSI_(2)](m=3,5)inner-shell solvation clusters in MgTFSI_(2)-MgCl_(2)/DME electrolyte could easily decompose and form a MgO-and MgF_(2)-rich *** electron-rich inorganic species in the SEI,especially MgF_(2),turned out to be detrimental for Mg plating/*** reduce the MgF_(2)and MgO contents in SEI,we introduce an electron-deficient tri(2,2,2-trifluoroethyl)borate(TFEB)additive in the ***//Mg cells using the MgTFSI_(2)-MgCl_(2)/DME-TFEB electrolyte could cycle stably for over 400 h with a small polarization voltage of~150 *** with the presence of 800 ppm H_(2)O,the electrolyte with TFEB additive could still preserve its good electrochemical *** optimized electrolyte also enabled stable cycling and high-rate capability for Mg//Mo6S8 and Mg//CuS full cells,showing great potential for future applications.

关键词： electrolyte additives interfacial chemistry magnesium metal batteries solvation structure

Micelle-directed self-assembly of single-crystal-like mesoporous stoichiometric oxides for high-performance lithium storage

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National Science Review 2024年第4期11卷 195-205页

作者： Yanhua Wan Changyao Wang Xingmiao Zhang Yang Yin Mengmeng Liu Bing Ma Linlin Duan Yuzhu Ma Wei Zhang Changlin Zheng Dongliang Chao Fei Wang Yongyao Xia Wei Li department of chemistry Laboratory of Advanced Materials Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials State Key Laboratory of Molecular Engineering of Polymers College of Chemistry and Materials ScienceFudan University State key laboratory of Surface physics and department of physics Fudan University

Due to their uncontrollable assembly and crystallization process,the synthesis of mesoporous metal oxide single crystals remains a formidable ***,we report the synthesis of single-crystal-like mesoporous Li2TiSiO5by using soft micelles as *** key lies in the atomic-scale self-assembly and step-crystallization processes,which ensure the formation of single-crystal-like mesoporous Li2TiSiO5microparticles via an oriented attachment growth mechanism under the confinement of an in-situ formed carbon *** mesoporous Li2TiSiO5anode achieves a superior rate capability(148 mAh g-1at5.0 A g-1) and outstanding long-term cycling stability(138 mAh g-1after 3000 cycles at 2.0 A g-1) for lithium storage as a result of the ultrafast Li+diffusion caused by penetrating mesochannels and nanosized crystal frameworks（5-10 nm）.In comparison,bulk Li2TiSiO5exhibits poor rate capability and cycle performance due to micron-scale diffusion *** method is very simple and reproducible,heralding a new way of designing and synthesizing mesoporous single crystals with controllable frameworks and chemical functionalities.

关键词： mesoporous materials micelles single-crystal-like Li2TiSiO5 lithium-ion batteries

D-band center coordination modulated enzyme-like activity in Fe-Cu dual-metal single-atom nanozymes

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Nano Research 2024年第7期17卷 5872-5883页

作者： Ling Liu Shaofang Zhang Guo Li Yadong Zhe Jiamin Liu Xinxu Zhang Jiahao Wei Xin Sun Yonghui Li Xiao-Dong Zhang Tianjin key laboratory of Brain Science and Neural Engineering Academy of Medical Engineering and Translational MedicineTianjin UniversityTianjin 300072China department of physics and Tianjin key laboratory of low dimensional materials physics and Preparing Technology School of SciencesTianjin UniversityTianjin 300350China

After explorations in a diversity of single-atom nanozymes(SAzymes),developing dual-centered SAzymes becomes a promising approach for superior catalytic *** confusing mechanisms including atomic coordination,spatial configuration,and metal–metal atom interaction hinder the development and design of ***,a dual-centered Fe-Cu-N_(x)SAzyme exhibits excellent peroxidase(POD)-and catalase(CAT)-like activities with d-band center(ε_(d))coordination of Fe and Cu in multiple reaction stages,which plays a critical role in the adsorption of H_(2)O_(2)molecule and H_(2)O and O_(2)***,the dband center coordination,which can be represented byε_(d)(Fe)–ε_(d)(Cu)shifts,leads to the competition between one-side and bilateral adsorption,which determines the favorable reaction path with lower energy *** on experimental statistics,simulated formation energies,and reaction barriers,3 configurations,Fe-Cu-N6-I,Fe-Cu-N_(8)-II,and Fe-Cu-N_(8)-III,are modeled and ***,configuration-dependent catalytic selectivity and the competition between one-side and bilateral adsorption can be unveiled by d-band center coordination paradigm *** simulations suggest that the unsymmetrical charge distribution over the three Fe-Cu configurations could tune the adsorption strength compared with the counterparts FeN_(4)and CuN_(4).The present work provides a potential route for optimizing enzyme-like catalysis by designing the dual-or even triple-metal SAzymes,which demonstrates the large space to modulate the metal atomic configuration and interaction.

关键词： single-atom catalysis Fe-Cu dual-metal d-band center coordination enzyme mimicking competitive adsorption mechanisms

A pseudoclassical theory for the wavepacket dynamics of the kicked rotor model

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Science China(physics,Mechanics & Astronomy) 2024年第3期67卷 34-43页

作者： Zhixing Zou Jiao Wang department of physics and key laboratory of low dimensional Condensed Matter physics(department of Education of Fujian Province) Xiamen UniversityXiamen 361005China Lanzhou Center for Theoretical physics Lanzhou UniversityLanzhou 730000China

In this study, we propose a generalized pseudoclassical theory for the kicked rotor model in an attempt to discern the footprints of the classical dynamics in the deep quantum regime. Compared with the previous pseudoclassical theory that applies only in the neighborhoods of the lowest two quantum resonances, the proposed theory is applicable in the neighborhoods of all quantum resonances in principle by considering the quantum effect of the free rotation at a quantum resonance. In particular, it is confirmed by simulations that the quantum wavepacket dynamics can be successfully forecasted based on the generalized pseudoclassical dynamics, offering an intriguing example where it is feasible to bridge the dynamics in the deep quantum regime to the classical dynamics. The application of the generalized pseudoclassical theory to the PT-symmetric kicked rotor is also discussed.

关键词： quantum-classical correspondence kicked rotor model pseudoclassical theory wavepacket dynamics

Collectively induced transparency and absorption in waveguide quantum electrodynamics with Bragg atom arrays

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Communications in Theoretical physics 2024年第8期76卷 19-28页

作者： Haolei Cheng Wei Nie Center for Joint Quantum Studies and department of physics School of ScienceTianjin UniversityTianjin 300350China Tianjin key laboratory of low dimensional materials physics and Preparing Technology Tianjin UniversityTianjin 300350China

Collective quantum states, such as subradiant and superradiant states, are useful for controlling optical responses in many-body quantum systems. In this work, we study novel collective quantum phenomena in waveguide-coupled Bragg atom arrays with inhomogeneous *** atoms without free-space dissipation, collectively induced transparency is produced by destructive quantum interference between subradiant and superradiant states. In a large Bragg atom array, multi-frequency photon transparency can be obtained by considering atoms with different frequencies. Interestingly, we find collectively induced absorption(CIA) by studying the influence of free-space dissipation on photon transport. Tunable atomic frequencies nontrivially modify decay rates of subradiant states. When the decay rate of a subradiant state equals to the free-space dissipation, photon absorption can reach a limit at a certain frequency. In other words, photon absorption is enhanced with low free-space dissipation, distinct from previous photon detection schemes. We also show multi-frequency CIA by properly adjusting atomic frequencies. Our work presents a way to manipulate collective quantum states and exotic optical properties in waveguide quantum electrodynamics(QED) systems.

关键词： waveguide quantum electrodynamics collective quantum states photon absorption Bragg atom array

Quantized anomalous Hall resistivity achieved in molecular beam epitaxy-grown Mn Bi2Te4 thin films

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National Science Review 2024年第2期11卷 24-32页

作者： Yunhe Bai Yuanzhao Li Jianli Luan Ruixuan Liu Wenyu Song Yang Chen Peng-Fei Ji Qinghua Zhang Fanqi Meng Bingbing Tong Lin Li Yuying Jiang Zongwei Gao Lin Gu Jinsong Zhang Yayu Wang Qi-Kun Xue Ke He Yang Feng Xiao Feng State key laboratory of low dimensional Quantum physics Department of Physics Tsinghua University Institute of physics Chinese Academy of Sciences School of materials Science and Engineering Tsinghua University Beijing Academy of Quantum Information Sciences Frontier Science Center for Quantum Information Hefei National laboratory Southern University of Science and Technology

The intrinsic magnetic topological insulator MnBi2Te4provides a feasible pathway to the high-temperature quantum anomalous Hall（QAH） effect as well as various novel topological quantum phases. Although quantized transport properties have been observed in exfoliated MnBi2Te4thin flakes, it remains a big challenge to achieve molecular beam epitaxy（MBE）-grown MnBi2Te4thin films even close to the quantized regime. In this work, we report the realization of quantized anomalous Hall resistivity in MBE-grown MnBi2Te4thin films with the chemical potential tuned by both controlled in situ oxygen exposure and top gating. We find that elongated post-annealing obviously elevates the temperature to achieve quantization of the Hall resistivity, but also increases the residual longitudinal resistivity, indicating a picture of high-quality QAH puddles weakly coupled by tunnel barriers. These results help to clarify the puzzles in previous experimental studies on MnBi2Te4and to find a way out of the big difficulty in obtaining MnBi2Te4samples showing quantized transport properties.

关键词： intrinsic magnetic topological insulator quantized anomalous Hall resistivity molecular beam epitaxy quantized transport property

Gravitational wave fluxes on generic orbits in near-extreme Kerr spacetime:Higher spin and large eccentricity

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Science China(physics,Mechanics & Astronomy) 2024年第11期67卷 16-28页

作者： Changkai Chen Jiliang Jing department of physics Key Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of EducationSynergetic Innovation Center for Quantum Effects and ApplicationsHunan Normal UniversityChangsha 410081China

To accurately obtain the waveform template of gravitational waves, substantial computational resources and extremely high precision are often required. In a previous study, we employed the confluent Heun function to obtain an exact solution to the Teukolsky equation. This approach allowed us to efficiently and accurately calculate the gravitational wave flux for a particle in circular orbits around a Schwarzschild black hole. Building on this method, we now extend its application to calculate the asymptotic gravitational wave fluxes from a particle in generic orbits around a near-extreme Kerr black hole. Our extended method proves particularly effective in handling computational challenges associated with large eccentricities(e = 0.9), higher spins(a = 0.999), higher harmonic modes, and strong-field regions. The results we obtained significantly outperform those derived from the numerical integration method based on the Mano-Suzuki-Takasugi method.

关键词： gravitational wave fluxes exact solution Teukolsky equation near-extreme Kerr black hole