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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)

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Nanostructured ZnO/BiVO_(4)I-scheme heterojunctions for piezocatalytic degradation of organic dyes via harvesting ultrasonic vibration energy

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 488-497页

作者： Yiling Li Xiaoyao Yu Yingjie Zhou Yao Lin Ying Wu Key Laboratory of the Ministry of Education for Advanced Catalysis Materials College of Chemistry and Materials ScienceZhejiang Normal UniversityJinhua 321004China

BiVO_(4)porous spheres modified by ZnO were designed and synthesized using a facile two-step *** resulting ZnO/BiVO_(4)composite catalysts have shown remarkable efficiency as piezoelectric catalysts for degrading Rhodamine B(RhB)unde mechanical vibrations,they exhibit superior activity compared to pure *** 40wt%ZnO/BiVO_(4)heterojunction composite displayed the highest activity,along with good stability and *** enhanced piezoelectric catalytic activity can be attributed to the form ation of an I-scheme heterojunction structure,which can effectively inhibit the electron-hole ***,hole(h+)and superoxide radical(·O_(2)^(-))are proved to be the primary active ***,ZnO/BiVO_(4)stands as an efficient and stable piezoelectric catalyst with broad potential application in the field of environmental water pollution treatment.

关键词： piezoelectric catalytic heterojunction dye degradation ultrasonic vibration

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Deciphering the role of ultra-low-loaded rhodium in NiFe-MIL-53 for superior oxygen evolution reaction

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Journal of Energy Chemistry 2025年第1期100卷 77-86页

作者： Jinzhi Jia Jinhua Zhang Kailu Guo Lanyue Zhang Gening Du Hao You Junfeng Huang Mudong Tu Hua Li Yong Peng Wei Dou Cailing Xu State Key Laboratory of Applied Organic Chemistry College of Chemistry and Chemical Engineering School of Materials and Energy Lanzhou University college of Chemistry and Chemical Engineering Luoyang Normal University

Designing highly active and stable electrocatalysts of oxygen evolution reaction （OER） is one of the crucial *** this study,a novel OER electrocatalyst,NiFe-MIL-53 modified with ultra-low rhodium（Rh@NiFe-MIL-53）,is successfully prepared via the hydrothermal ***-situ Raman spectroscopy and electrochemical impedance spectroscopy reveal that the doped Rh accelerates the phase transformation of NiFe-MIL-53 and the in-situ formed Rh@NiFeOOH is the actual active *** importantly,the enhanced reversibility of electrochemical reconstruction between NiFeOOH and NiFe（OH）2after doping Rh is beneficial for improving the electrochemical stability of the catalyst.X-ray photoelectron spectroscopy spectra show the strong electronic interaction between single-atom Rh and Ni/Fe in Rh@***,theoretical calculations confirm that the integration of single-atom Rh into the NiFeOOH successfully reduces the band gap,regulates the d-band center （εd）,accelerates the charge transfer,and optimizes the adsorption behavior of oxygen-containing intermediates,thereby lowering the energy barrier of rate-determining ***,the optimized Rh@NiFe-MIL-53 exhibits excellent OER activity （240 mV） with a small Tafel slope of 48.2 mV dec-1and long-term durability (over1270 h at 10 m A cm-2and 110 h at 200 mA cm-2).This work presents a new perspective on designing highly efficient OER electrocatalysts.

关键词： NiFe-MIL-53 Rh Electrochemical reconstruction Catalytic mechanism Oxygen evolution reaction

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Superhydrophobic and corrosion-resistant siloxane-modified MgAl-LDHs coatings on magnesium alloy prepared under mild conditions

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 450-463页

作者： Wenxi Zhang Zhangzelong Zhuo Dan Xu Liang Wu Zhihui Xie Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province College of Chemistry and Chemical EngineeringChina West Normal UniversityNanchong 637002China college of Materials Science and Engineering/National Engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China

We have developed a superhydrophobic and corrosion-resistant LDH-W/PFDTMS composite coating on the surface of Mg *** composite comprised a tungstate-intercalated(LDH-W)underlayer that was grown at low temperature(relative to hydrothermal reaction conditions)under atmospheric pressure and an outer polysiloxane layer created from a solution containing perfluorodecyltrimethoxysilane(PFDTMS)using a simple immersion *** successful intercalation of tungstate into the LDH phase and the following formation of the polysiloxane layer were confirmed through X-ray diffraction(XRD),Fourier transform infrared(FTIR)spectroscopy,and X-ray photoelectron spectroscopy(XPS).The corrosion resistance of the LDH-W film,both before and after the PFDTMS modification,was evaluated using electrochemical impedance spectroscopy(EIS),Tafel curves,and immersion *** results showed that Mg coated with LDH-W/PFDTMS exhibited significantly enhanced corrosion protection compared to the unmodified LDHW film,with no apparent signs of corrosion after exposure to 3.5wt%NaCl solution for 15 ***,the LDH-W/PFDTMS coating demonstrated superior superhydrophobicity and self-cleaning properties against water and several common beverages,as confirmed by static contact angle and water-repellency *** results offer valuable insights into preparing superhydrophobic and corrosion-resistant LDH-based composite coatings on Mg alloy surfaces under relatively mild reaction conditions.

关键词： Mg alloy corrosion coating layered double hydroxide

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Dynamics of measurement-induced non-locality and geometric discord with initial system-environment correlations

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Chinese Physics B 2013年第8期22卷 280-284页

作者：肖瑞林肖兴钟握军 college of Physics and Electronics Gannan Normal University Institute of Optoelectronic Materials and Technology Gannan Normal University

We analyze the dynamics of geometric measure of discord （GMOD） and measurement-induced non-locality （MIN） in the presence of initial system-reservoir correlations without Born and Markov approximation. Although the initial system-environment states have the same reduced density matrices for both the system and environment, the effects of different initial system-environment correlations have been shown to fundamentally alter the time evolution of GMOD and MIN between two quantum systems in both Markovian and non-Markovian regimes. In general, both GMOD and MIN experience a sudden increase for initially quantum-correlated states, and a sudden decrease for classical-correlated states before they reach the same stationary values with initially factorized states.

关键词： geometric measure of discord measurement-induced non-locality initial correlations

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A New Iodocuprate/methyl Viologen-based Hybird：Structure,Properties and Photocatalytic Activity for the Degradation of Organic Dye

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Chinese Journal of Structural Chemistry 2017年第6期36卷 1020-1026页

作者：李小康蒋阳琴 college of Chemistry and Chemical Engineering Gannan Normal University

A new copper iodide/organic hybrid incorporated with methyl viologen, [（MV）（Cu2I4）·H2O]n（1, MV = methyl viologen）, has been solvothermally synthesized and structurally determined by X-ray diffraction method. 1 crystallizes in tetragonal system, space group P42212 with Mr = 838.95, a = 12.4721（18）, c = 6.5892（13A, V = 1025.0（3） A3, Z = 2, Dc = 2.7125 g/cm3, F（000） = 756, μ（Mo Kα） = 8.097 mm–1, the final R = 0.0273 and wR = 0.0665 for 1062 observed reflections with I 〉 2σ（I）. In 1, the（Cu2I4）n2n- chain was constructed from edge-sharing of distorted Cu I4 tetrahedra. Its absorption spectrum and photoluminescence were investigated, and energy band gap of 1.76 e V indicates its semiconductor nature. Interestingly, 1 exhibits photocatalytic activity for the degradation of rhodamine B.

关键词： organic-inorganic hybrid iodocuprates viologen photocatalytic degradation

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Synthesis and Structure of a Novel Rare Earth Complex: Eu_3(dpa dioxide)_4·(CF_3COO)_5·H_2O

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Chinese Journal of Structural Chemistry 2007年第6期26卷 683-686页

作者：刘荫秋曾锡瑞刘建强李多福温和瑞 college of Chemistry and Chemical Engineering Jiangxi Province Key Laboratory of Coordination Chemistry Jinggangshan University Chemistry Department of gannan normal college Ganzhou Jiangxi 341000 China Chemistry Department of gannan normal college

The novel europium complex Eu3（dpa dioxide）4·（CF3COO）5·H2O （dpa dioxide = di-2-pyridylamine N,N＇-dioxide） was prepared by the reaction of Eu（CF3CO2）3 with Dpa dioxide in acetonitrile under 95 ℃ and determined by X-ray single-crystal diffraction. The crystal belongs to monoclinic system, space group C2/c with a = 41.632（8）, b = 14.662（3）, c = 23.300（4）A,β= 100.862（5）°, Z = 8, D = 1.775 g/cm^3, V = 13968（4）A^3, F（000） = 7232, the final R = 0.0464 and wR = 0.1168. In this tri-nuclear complex, each europium（Ⅲ） is nine-coordinated to adopt an unequal sphere geometry.

关键词： synthesis rear earth complex X-ray single-crystal diffraction luminescence

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Effects of the extrusion parameters on microstructure,texture and room temperature mechanical properties of extruded Mg-2.49Nd-1.82Gd-0.2Zn-0.2Zr alloy

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 136-146页

作者： Chenjin Zhang Guangyu Yang Lei Xiao Zhiyong Kan Jing Guo Qiang Li Wanqi Jie State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China college of Materials Science and Engineering Fuzhou UniversityFuzhou 350108China college of Chemistry and Environmental Science Qujing Normal UniversityQujing 655011China

Microstructure,texture,and mechanical properties of the extruded Mg-2.49Nd-1.82Gd-0.2Zn-0.2Zr alloy were investigated at different extrusion temperatures(260 and 320℃),extrusion ratios(10:1,15:1,and 30:1),and extrusion speeds(3 and 6 mm/s).The experimental results exhibited that the grain sizes after extrusion were much finer than that of the homogenized alloy,and the second phase showed streamline distribution along the extrusion direction(ED).With extrusion temperature increased from 260 to 320℃,the microstructure,texture,and mechanical properties of alloys changed *** dynamic recrystallization(DRX)degree and grain sizes enhanced as the extrusion ratio increased from 10:1 to 30:1,and the strength gradually decreased but elongation(EL)*** the extrusion speed increased from 3 to 6 mm/s,the grain sizes and DRX degree increased significantly,and the samples presented the typical-rare-earth(RE)*** alloy extruded at 260℃ with extrusion ratio of 10:1 and extrusion speed of 3 mm/s showed the tensile yield strength(TYS)of 213 MPa and EL of 30.6%.After quantitatively analyzing the contribution of strengthening mechanisms,it was found that the grain boundary strengthening and dislocation strengthening played major roles among strengthening *** results provide some guidelines for enlarging the industrial application of extruded Mg-RE alloy.

关键词： Mg-rare earth alloys extrusion temperature extrusion ratio extrusion speed strengthening mechanisms

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Construction of 3D porous Cu_(1.81)S/nitrogen-doped carbon frameworks for ultrafast and long-cycle life sodium-ion storage

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 191-200页

作者： Chen Chen Hongyu Xue Qilin Hu Mengfan Wang Pan Shang Ziyan Liu Tao Peng Deyang Zhang Yongsong Luo Key Laboratory of Microelectronics and Energy of Henan Province Henan Joint International Research Laboratory of New Energy Storage TechnologyCollege of Physics and Electronic EngineeringXinyang Normal UniversityXinyang 464000China School of Physics and Electronic Engineering Nanyang Normal UniversityNanyang 473061China

Transition metal sulfides have great potential as anode mterials for sodium-ion batteries(SIBs)due to their high theoretical specific ***,the inferior intrinsic conductivity and large volume variation during sodiation-desodiation processes seriously affect its high-rate and long-cyde performance,unbeneficial for the application as fast-charging and long-cycling SIBs ***,the three-dimensional porous Cu_(1.81)S/nitrogen-doped carbon frameworks(Cu_(1.81)S/NC)are synthesized by the simple and facile sol-gel and annealing processes,which can accommodate the volumetric expansion of Cu_(1.81)S nanoparticles and accelerate the transmission of ions and electrons during Na^(+)insertion/extraction processes,exhibiting the excellent rate capability(250.6 mA·g^(-1)at 20.0 A·g^(-1))and outstanding cycling stability(70% capacity retention for 6000 cycles at 10.0 A·g^(-1))for ***,the Na-ion full cells coupled with Na_(3)V_(2)(PO_(4))_(3)/C cathode also demonstrate the satisfactory reversible specific capacity of 330.5 mAh·g^(-1)at 5.0 A·g^(-1)and long-cycle performance with the 86.9% capacity retention at 2.0 A·g^(-1)after 750 *** work proposes a promising way for the conversionbased metal sulfides for the applications as fast-charging sodium-ion battery anode.

关键词： copper sulfide nanoparticles porous carbon framework fast charging long-cycle performance sodium-ion full batteries

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Fabrication of a novel Mg-RE(Nd,Ce) intermetallic compound coating by molten salt diffusion and its effect on corrosion resistance of magnesium alloys

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Journal of Rare Earths 2016年第7期34卷 731-735页

作者：韩宝军古东懂何琼张小联彭光怀杨初斌 Jiangxi Provincial Engineering Research Center for Magnesium Alloys Gannan Normal University School of Chemistry and Chemical Engineering Gannan Normal University

A novel Mg-rare earth （Nd, Ce） coating containing intermetallic compound was fabricated on the surface of the AZ91D magnesium alloy by bathing the sample in a NaC1-KC1-LiC1-NdC13-CeC13 molten salt. The cross-sectional morphology, microstructure and phase composition of the coating were investigated by scanning electron microscopy （SEM）, transmission electron microscopy （TEM） and energy dispersive spectroscopy （EDS）. The corrosion resistance was characterized by the potentiodynamic polariza- tion curves. The SEM observation indicated that a continuous and compact diffusion coating was obtained on the surface of SMATed AZ91D magnesium alloy and the XRD and TEM investigations revealed that the new phases were Al2Ce and A12Nd intermetallic. The potentiodynamic polarization curves showed that the Mg-RE coating improved the corrosion resistance of the AZ91D magnesium alloy, and the corrosion current density of the coated sample was about 1510 mA/cm2 lower than the uncoated sample.

关键词： intermetallic compounds AZ91D magnesium alloy corrosion rare earth molten salts

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