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Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

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Journal of Energy Chemistry 2025年第1期100卷 259-272页

作者： Da Wan Shuwei Tang Shulin Bai Xiaodong Li Peng Ai Wanrong guo Tuo Zheng College of Materials Science and Engineering Liaoning Technical University Faculty of Chemistry Northeast Normal University

Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 e V by adopting the Heyd-Scuseria-Ernzerhof(HSE06) functional in combination with spin–orbit coupling(SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit(ZT) of 3.40 at 900 K is achieved for the n-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.

关键词： Bond strength (chemical)

Unraveling post-growth mechanisms of monolayer CsPbBr3 nanocubes:Laser-enhanced transformations and cathodoluminescence-electron microscopy correlations

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Journal of Energy Chemistry 2025年第1期100卷 146-156页

作者： Mingxing Li Xiaoge Wang Xiaofan Cao Zhiqun He Chunjun Liang Mingxing Chen jing Ju Fangtian You Key Laboratory of Luminescence and Optical Information Ministry of Education Institute of Optoelectronic Technology Beijing Jiaotong University Beijing National Laboratory for Molecular Sciences (BNLMS) College of Chemistry and Molecular Engineering Peking University

Lead-halide perovskite nanoparticles（LHP NPs） are highly promising materials for next-generation displays and solid-state lighting due to their exceptional optical properties. However, their inherent instability presents a significant challenge. Recent advances have demonstrated that optoelectronic devices based on monolayer nanoparticle films exhibit both high luminescence efficiency and long-term *** research demonstrates that mobility limitations and anisotropic alignments in CsPbBr3nanocube monolayer films are key to their stabilization, hindering spontaneous growth through face-to-face fusion and resulting in the formation of connecting necks in a diagonal direction. Introducing laser irradiation confirmed this by significantly accelerating nanocubes growth, increasing mobility, and enhancing local structural ordering, leading to larger and more regularly shaped nanosheets. Fourier transform infrared spectroscopy and energy dispersive spectroscopy line-scan analyses indicated that laser irradiation did not disrupt the ligand structure. Transmission electron microscopy and correlative cathodoluminescence electron microscopy revealed the effects of post-growth and heterogeneous structures, including enhanced luminescence and inhomogeneous intensity in the nanosheets. These findings deepen the understanding of the post-growth mechanism of monolayer nanoparticles and the structure-emission correlation and highlight the unique role of laser irradiation in directing the formation of well-defined and regular nanostructures.

关键词： Post-growth mechanism Heterogeneous structure Single-particle spectroscopy Laser irradiation

Multi boron-doping effects in hard carbon toward enhanced sodium ion storage

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Journal of Energy Chemistry 2025年第1期100卷 730-738页

作者： Peng Zheng Wang Zhou Ying Mo Biao Zheng Miaomiao Han Qin Zhong Wenwen yang Peng Gao Lezhi yang Jilei Liu College of Materials Science and Engineering Hunan Joint International Laboratory of Advanced Materials and Technology for Clean Energy Hunan Province Key Laboratory for Advanced Carbon Materials and Applied Technology Hunan University Greater Bay Area Institute for Innovation Hunan University Changsha Research Institute of Mining & Metallurgy Co. LTD.

Hard carbon （HC） has been considered as promising anode material for sodium-ion batteries （SIBs）.The optimization of hard carbon’s microstructure and solid electrolyte interface （SEI） property are demonstrated effective in enhancing the Na+storage capability,however,a one-step regulation strategy to achieve simultaneous multi-scale structures optimization is highly ***,we have systematically investigated the effects of boron doping on hard carbon’s microstructure and interface chemistry.A variety of structure characterizations show that appropriate amount of boron doping can increase the size of closed pores via rearrangement of carbon layers with improved graphitization degree,which provides more Na+storage ***-situ Fourier transform infrared spectroscopy/electrochemical impedance spectroscopy （FTIR/EIS） and X-ray photoelectron spectroscopy （XPS） analysis demonstrate the presence of more BC3and less B–C–O structures that result in enhanced ion diffusion kinetics and the formation of inorganic rich and robust SEI,which leads to facilitated charge transfer and excellent rate *** a result,the hard carbon anode with optimized boron doping content exhibits enhanced rate and cycling *** general,this work unravels the critical role of boron doping in optimizing the pore structure,interface chemistry and diffusion kinetics of hard carbon,which enables rational design of sodium-ion battery anode with enhanced Na+storage performance.

关键词： X ray photoelectron spectroscopy

A Novel Ni-capped Silverton-type Complex: H_4{[Ni(H_2O)_3]_2[CeMo_(12)O_(42)]}·13.5H_2O

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Chinese Journal of Structural Chemistry 2006年第2期25卷 204-208页

作者： WANG jing-Ping SHEN Yue guo Gui-Ling NIU jing-yang School of Chemistry and Chemical Engineering Henan University Kaifeng 475001 China

A novel Ni-capped complex H4{[Ni（H2O）3]2[CeMo12O42] }· 13.5H2O has been synthesized, which is the first Silverton-type anion capped with two Ni units via three terminal oxygen atoms. Crystallographic data for the title compound： Trigonal, space group R-3, a = 13.0950（19）, b = 13.0950（19）, c = 33.029（7） A, α = β= γ = 58.727（17）A °, V = 4905.1（14） A °^3, Z = 3, Mr= 2437.17, Dc = 2.475 g/cm^3, F（000） = 3462, T = 293（2） K, μ（MoKa） = 3.564 mm^-1, Rt = 0.0369, wR2 = 0.0905 and GOF= 1.079 for 151 parameters and 1963 reflections with I 〉 2σ（I） in the range of 1.85≤θ≤25.50°.

关键词： crystal structure Silverton-type Ni-capped

Investigation of Maxima Assumptions in Modelling Tropical Cyclone- Induced Hazards in the South China Sea

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China Ocean Engineering 2024年第3期38卷 491-504页

作者： WEN Ze-guo WANG Fu-ming WAN jing yang Fan School of Civil Engineering Sun Yat-sen University&Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai)Zhuhai 519082China Guangdong Academy of Safety Science and Technology Guangzhou 510060China Guangdong Key Laboratory of Oceanic Civil Engineering Guangzhou 510275China Advanced Energy Science and Technology Guangdong Laboratory(yangjiang Offshore Wind Energy Laboratory) Yangjiang 529500China

The present study aims to examine the suitability of two commonly used assumptions that simplify modelling metoceanconditions for designing offshore wind turbines in the South China Sea (SCS). The first assumption assumes thatjoint N-year extreme wind and wave events can be independently estimated and subsequently combined. The secondone assumes peak wind and waves can be modelled as occurring simultaneously during a tropical cyclone (TC) *** better understand the potential TC activity, a set of 10000 years synthetic TC events are generated. The wind fieldmodel and the Mike 21 spectral wave model are employed to model the TC-induced hazards. Subsequently, theeffect of the assumptions is evaluated by analyzing the peak structural response of both monopile and semisubmersibleoffshore wind turbines during TC events. The results demonstrate that the examined assumptions are generally *** assessing the implications of these assumptions, valuable insights are obtained, which can inform andimprove the modelling of TC-induced hazards in the SCS region.

关键词： tropical cyclone numerical wave modelling hazards offshore wind turbines structural response

Exploiting methylated amino resin as a multifunctional binder for high-performance lithium-sulfur batteries

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Rare Metals 2021年第3期40卷 529-536页

作者： Xing-Xing Gu Zhen-guo yang Shuang Qiao Cheng-Bin Shao Xiao-Lei Ren jing-jing yang Chongqing Key Laboratory of Catalysis and New Environmental Materials College of Environment and ResourcesChongqing Technology and Business UniversityChongqing 400067China Chongqing Jianfeng Industrial Group Co. Ltd.Chongqing 408601China GRINM Group Co. Ltd.Beijing 100088China Faculty of Civil Aviation and Aeronautics Kunming University of Science and TechnologyKunming 650000China

The practical application of Li-S batteries is severely restricted by limited cycle life and low sulfur ***,a common industrial paint,methylated amino resin(MAR),was employed as a novel multifunctional binder to address these *** S cathodes by using MAR binder(S@MAR) demonstrate an excellent reversible capacity of 480.9 mA·h·g^(-1) after 400 cycles at a rate of 0.5 C,and the sulfur loading in the electrode could achieve as high as 3.0 mg·cm^(-2).These achievements are ascribed to the superior mechanical property for volume expansion,better adsorption ability toward poly sulfides,and more favorable Li+transportation of MAR,compared to the conventional binders of polyvinylidene difluoride and *** study paves a new way for obtaining high-energy-density Li-S batteries by the simple application of multifunctional binder that are inherently cost-effective.

关键词： Methylated amino resin N-rich functional group Li-S batteries Superior mechanical property Polysulfides adsorption

Intrinsic thermal stability of inverted perovskite solar cells based on electrochemical deposited PEDOT

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Journal of Energy Chemistry 2023年第8期83卷 445-453,I0011页

作者： Congtan Zhu jing Gao Tian Chen Xueyi guo Ying yang School of Metallurgy and Environment Central South UniversityChangsha 410083HunanChina Laboratory of Photonics and Interfaces Ecole Polytechnique Fédérale de Lausane Lausanne 1015witzeland

Thermal stability of perovskite materials is an issue impairing the long-term operation of inverted perovskite solar cells(PSCs). Herein, the thermal attenuation mechanism of the MAPb I3films that deposited on two different hole transport layers(HTL), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate)(PEDOT:PSS) and poly(3,4-ethylenedioxythiophene)(PEDOT), is comprehensively studied by applying a heat treatment at 85℃. The thermal stress causes the mutual ions migration of I, Pb and Ag through the device, which leads to the thermal decomposition of perovskite to form Pb I2. Interestingly, we find that I ions tend to migrate more towards electron transport layer(ETL) during heating, which is different with the observation of I ions migration towards HTL when bias pressure is applied. Moreover, the use of electrochemical deposited PEDOT as HTL significantly decreases the defect density of MAPb I3films as compared to PEDOT:PSS supported one. The electrochemical deposition PEDOT has good carrier mobility and low acidity, which avoids the drawbacks of aqueous PEDOT:PSS. Accordingly, the inverted PSCs based on PEDOT show superior durability than that with PEDOT:PSS. Our results reveal detailed degradation routes of a new kind of inverted PSCs which can contribute to the understanding of the failure of thermal-aged inverted PSCs.

关键词： Inverted perovskite solarcells CH_(3)NH_(3)Pbl_(3) Thermal stability Electrochemical deposition PEDOT

Practical approach for detecting k-nonseparability of multipartite quantum states

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 32-48页

作者： Jie guo Jinchuan Hou Xiaofei Qi Kan He College of Mathematics Taiyuan University of Technology School of Mathematics and Statistics Shanxi University Key Laboratory of Complex Systems and Data Science of Ministry of Education Shanxi University

The instantaneous detection of entanglement in quantum states poses a significant challenge in the fields of quantum computation and quantum information, and there are no practical methods or tools to complete this task satisfactorily so far. We propose a sufficient and necessary criterion of k-nonseparability for any n-partite finite or infinite dimensional systems, 2 ≤ k ≤ n. This criterion serves as the foundation for a practical scheme designed to detect entanglement and k-nonseparability across multipartite finite-dimensional systems. To exemplify the application of our scheme, we have developed a software tool that facilitates swift and precise identification of entanglement, k-nonseparability, and genuine entanglement within n-qubit systems, specifically tailored for systems with 2 ≤ n ≤ 4.

关键词： multipartite systems entanglement states entanglement witnesses ${\bm~k}$-nonseparability

芸苔EPSPs基因cDNA的克隆和表达载体的构建

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四川大学学报（自然科学版） 2004年第3期41卷 661-664页

作者：游大慧骞宇王健美郭经宇杨毅李旭锋四川大学生命科学学院成都610064

作者从芸苔(Brassicacampestris)中用RT PCR方法获得了EPSPs基因的cDNA 与其他物种中的EPSPs基因进行了比对和分析发现:芸苔EPSPs基因的cDNA与欧洲油菜的同源性最高,为93%,与水稻同源性最低,仅为64% 将芸苔EPSPs的ORF片段插入到GTK融合... 详细信息

作者从芸苔(Brassicacampestris)中用RT PCR方法获得了EPSPs基因的cDNA 与其他物种中的EPSPs基因进行了比对和分析发现:芸苔EPSPs基因的cDNA与欧洲油菜的同源性最高,为93%,与水稻同源性最低,仅为64% 将芸苔EPSPs的ORF片段插入到GTK融合表达载体中。

关键词： EPSPs基因芸苔草甘膦 RT-PCR