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Journal of Energy Chemistry 2025年第1期100卷 621-627页

作者： Fei Lv Longjie Liu Jiazhe Wu Pengfei Wang Lixia Pan Dengwei Jing Yubin Chen international research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

Combining water electrolysis and rechargeable battery technologies into a single system holds great promise for the co-production of hydrogen （H2） and ***,the design and development of such systems is still in its ***,an integrated hydrogen-oxygen （O2）-electricity co-production system featuring a bipolar membrane-assisted decoupled electrolyzer and a Na-Zn ion battery was established with sodium nickelhexacyanoferrate （NaNiHCF） and Zn2+/Zn as dual redox *** decoupled electrolyzer enables to produce H2and O2in different time and space with almost 100%Faradaic efficiency at 100 mA ***,the charged NaNiHCF and Zn electrodes after the electrolysis processes formed a Na-Zn ion battery,which can generate electricity with an average cell voltage of 1.75 V at 10 m A *** connecting Si photovoltaics with the modular electrochemical device,a well-matched solar driven system was built to convert the intermittent solar energy into hydrogen and electric energy with a solar to hydrogen-electricity efficiency of 16.7%,demonstrating the flexible storage and conversion of renewables.

关键词： Hydrogen Electricity Decoupled water electrolyzer Na-Zn ion battery Solar energy

Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

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international Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu National engineering research Center for Integrated Utilization of Salt Lake Resource East China University of Science and TechnologyShanghai 200237China joint international laboratory for Potassium and Lithium Strategic Resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

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

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

Application of the improved dung beetle optimizer,muti-head attention and hybrid deep learning algorithms to groundwater depth prediction in the Ningxia area,China

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Atmospheric and Oceanic Science Letters 2025年第1期18卷 18-23页

作者： Jiarui Cai Bo Sun Huijun Wang Yi Zheng Siyu Zhou Huixin Li Yanyan Huang Peishu Zong Collaborative Innovation Center on forecast and Evaluation of Meteorological Disasters/Key laboratory of Meteorological Disaster Ministry of Education/Joint International Research Laboratory of Climate and Environment ChangeNanjing University of Information Science and TechnologyNanjingChina Southern Marine Science and engineering Guangdong laboratory(Zhuhai) ZhuhaiChina China Meteorological Administration Key Laboratory of Transportation MeteorologyNanjingChina Jiangsu Meteorological Observatory NanjingChina

Due to the lack of accurate data and complex parameterization,the prediction of groundwater depth is a chal-lenge for numerical *** learning can effectively solve this issue and has been proven useful in the prediction of groundwater depth in many *** this study,two new models are applied to the prediction of groundwater depth in the Ningxia area,*** two models combine the improved dung beetle optimizer(DBO)algorithm with two deep learning models:The Multi-head Attention-Convolution Neural Network-Long Short Term Memory networks(MH-CNN-LSTM)and the Multi-head Attention-Convolution Neural Network-Gated Recurrent Unit(MH-CNN-GRU).The models with DBO show better prediction performance,with larger R(correlation coefficient),RPD(residual prediction deviation),and lower RMSE(root-mean-square error).Com-pared with the models with the original DBO,the R and RPD of models with the improved DBO increase by over 1.5%,and the RMSE decreases by over 1.8%,indicating better prediction *** addition,compared with the multiple linear regression model,a traditional statistical model,deep learning models have better prediction performance.

关键词： Groundwater depth Multi-head attention Improved dung beetle optimizer CNN-LSTM CNN-GRU Ningxia

Design of a cationic accelerator enabling ultrafast ion diffusion kinetics in aqueous zinc-ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 377-384页

作者： Yawei Xiao Qianqian Gu Haoyu Li Mengyao Li Yude Wang National Center for international research on Photoelectric and Energy Materials School of Materials and Energy Yunnan University Key laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources School of Chemistry and Chemical Engineering Hainan University College of Chemical engineering Fuzhou University Yunnan Key laboratory of Carbon Neutrality and Green Low-carbon Technologies Yunnan University

Aqueous zinc-ion batteries are highly favored for grid-level energy storage owing to their low cost and high safety,but their practical application is limited by slow ion *** address this,a strategy has been developed to create a cation-accelerating electric field on the surface of the cathode to achieve ultrafast Zn2+diffusion *** employing electrodeposition to coat MoS2on the surface of BaV6O16·3H2O nanowires,the directional built-in electric field generated at the heterointerface acts as a cation accelerator,continuously accelerating Zn2+diffusion into the active *** optimized Zn2+diffusion coefficient in CC@BaV-6O16·3H2O@MoS2(7.5×10～8cm2s-1) surpasses that of most reported V-based ***,MoS2serving as a cathodic armor extends the cycling life of the Zn-CC@BaV6O16·3H2O@MoS2full batteries to over 10000 *** work provides valuable insights into optimizing ion diffusion kinetics for high-performance energy storage devices.

关键词： Internal electric field Cationic accelerator Ion diffusion kinetics Cathode modification strategy Aqueous zinc ion battery

Depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite

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international Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 335-345页

作者： Feng Zhang Chenyang Zhang Linlin Wu Wei Sun Hongliang Zhang Jianhua Chen Yong Pei Songjiang Li engineering research Center of Ministry of Education for Carbon Emission Reduction in Metal Resource Exploitation and Utilization Hunan International Joint Research Center for Efficient and Clean Utilization of Critical Metal Mineral ResourcesSchool of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083China State Key laboratory of Mineral Processing Beijing General Research Institute of Mining&MetallurgyBeijing 100160China Hunan Provincial Key laboratory of Micro&Nano Materials Interfaces Science College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China School of Resources Environment and MaterialsGuangxi UniversityNanning 530004China Department of Chemistry Xiangtan UniversityXiangtan 411105China China Railway Resource Group Co.Ltd Beijing 102300China

The depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite still lacked in-depth ***,the depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite was further systematically investigated with experiments and density functional theory(DFT)*** X-ray photoelectric spectroscopy(XPS)results,DFT calculation results,and frontier molecular orbital analysis indicated that sulfite ions were difficult to be adsorbed on sphalerite surface,suggesting that sulfite ions achieved depression effects on sphalerite through other non-adsorption ***,the oxygen content in the surface of sphalerite treated with sulfite ions in creased,which enhanced the hydrophilicity of the sphalerite and further increased the difference in hydrophilicity between sphalerite and ***,sulfite ions were chelated with lead ions to form PbSO_(3)in *** hydrophilic PbSO_(3)was more easily adsorbed on sphalerite than *** interaction between sulfite ions and lead ions could effectively inhibit the activation of *** addition the UV spectrum showed that after adding sulfite ions,the peak of perxanthate in the sphalerite treated xanthate solution was significantly stronger than that in the galena with xanthate solution,indicating that xanthate interacted more readily with sulfite ions and oxygen mo lecules within the sphalerite system,leading to the formation of ***,sulfite ions hardly depressed the flotation of ga lena and could promote the flotation of galena to some *** study deepened the understanding of the depression mechanism o sulfite ions on sphalerite and Pb^(2+)activated sphalerite.

关键词： sphalerite galena sulfite ion density functional theory depression mechanism

Atomically precise nickel-sulfur clusters for efficient electrochemical 2,5-hydroxymethylfurfural oxidation

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Nano research 2025年第1期18卷 140-148页

作者： Fen Wang Lu-Yu Liu Sha-Sha Cui Ting-Ting Li Xiao-Meng Yang Zhijuan Liu Yanyong Wang Henan Key laboratory of Crystalline Molecular Functional Materials Henan International Joint Laboratory of Tumor Theranostical Cluster MaterialsGreen Catalysis Centerand College of ChemistryZhengzhou UniversityZhengzhou 450001China State Key laboratory of Chem/Bio-sensing and Chemometrics College of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082China

Nickel sulfide exhibits excellent catalytic activity in the electrochemical 2,5-hydroxymethylfurfural oxidation reaction(HMFOR).However,due to the polydispersity of nanoparticles,it is difficult to establish a clear structure-activity relationship at the atomic *** this work,we have successfully synthesized atomically precise Ni_(6)(PET)_(12)and Ni_(4)(PET)_(8)clusters(PET:2-phenylethanethiol)for ***^(2+)and S_(2)-with atomic ratio of 1:2 was mainly existed in Ni_(6)(PET)_(12)and Ni_(4)(PET)_(8)to form Ni-S *** electrochemical test results have suggested both Ni_(6)(PET)_(12)and Ni_(4)(PET)_(8)displayed outstanding electrocatalytic ability for *** Ni_(6)(PET)_(12)exhibited better electrocatalytic ability than Ni_(4)(PET)_(8)with higher current density,lower overpotential and faster reaction *** superior electrochemical ability of Ni_(6)(PET)_(12)may be due to the enhanced adsorption towards HMF molecule with strong interaction towards hydroxyl group and furan ***,it found that the Ni^(2+)species in Ni_(6)(PET)_(12)could rapidly oxidized into Ni^(3+)species,which could spontaneously capture electron and proton from HMF for *** theoretical calculation demonstrated that the Ni_(6)(PET)_(12)process lower free energy barrier than Ni_(4)(PET)_(8)to display excellent electrocatalytic *** work is of great significance for designing efficient electrocatalysts for HMFOR.

关键词： atomically precise nickel nanoclusters 2 5-hydroxymethylfurfural electro-oxidation Ni3+species

Effects of carbon content on the microstructure and tensile properties of a low-density steel

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international Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 391-401页

作者： Yongxuan Shang Mingyu Fan Shuyong Jiang Zhongwu Zhang Key laboratory of Superlight Materials and Surface Technology Ministry of EducationCollege of Materials Science and Chemical EngineeringHarbin Engineering UniversityHarbin 150001China State Key laboratory of Metal Material for Marine Equipment and Application Iron&Steel Research Institute of Ansteel Group CorporationAnshan 114009China

Carbon can change the phase components of low-density steels and influence the mechanical *** this study,a new method to control the carbon content and avoid the formation ofδ-ferrite by decarburization treatment was *** microstructural changes and mechanical characteristics with carbon content induced by decarburization were systematically ***-Jaoul(C-J)analysis was employed to examine the work hardening characteristics during the tensile *** decarburization by heat treatments,the carbon content within the austenite phase decreased,while Mn and Al were almost unchanged;this made the steel with full austenite transform into the austenite and ferrite dual ***,(Ti,V)C carbides existed in both matrix phase and the mole fraction almost the *** addition,the formation of other carbides *** loss induced a decrease in strength due to the weakening of the carbon solid *** the steel with the single austinite,the deformation mode of austenite was the dislocation planar glide,resulting in the formation of *** the dual-phase steel,the deformation occurred by the dislocation planar glide of austenite first,with the increase in strain,the cross slip of ferrite took place,forming dislocation cells in *** the late stage of deformation,the work hardening of austinite increased rapidly,while that of ferrite increased slightly.

关键词： low-density steels carbon content decarburization strengthening mechanisms work hardening behavior

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