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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

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Boosting hydrocarbon conversion via Cu-doping induced oxygen vacancies on CeO2 in CO2 electroreduction

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Journal of Energy Chemistry 2025年第1期100卷 66-76页

作者： Lei Xue Tong Shi Chenhui Han Heng Zhang Fenrong Liu Haorun Li Yan Wang Xiaojun Gu Shanghong Zeng Inner Mongolia Key Laboratory of Chemistry and Physics of Rare Earth Materials School of Chemistry and Chemical Engineering Inner Mongolia University State Key Laboratory of Coal Conversion Institute of Coal Chemistry Chinese Academy of Sciences Institute of Catalysis Department of Chemistry Zhejiang University National Key Laboratory of Baiyunobo Rare Earth resource research and Comprehensive Utilization Baotou Research Institute of Rare Earths

Conversion of CO2back to hydrocarbons is the most direct way of closing the“carbon cycle”,and its significance is further enlarged if this process is driven by renewable energies such as ***,precisely controlling the product selectivity towards hydrocarbons against the competitive hydrogen evolution remains challenging,especially for Cu-based ***,we report a novel defect engineering strategy,by which Cu-doping-induced oxygen vacancies on CeO2nanorods were effectively created,with adjustable vacancy/Cu *** resulting optimum catalyst shows up to 79% catalytic current density to hydrocarbons （excluding CO）,with 49% faradaic efficiency to *** and density functional theory unveil that the ratio between oxygen vacancy and Cu affects significantly the formation of*CHO and activation of H2O,which leads to the following deep hydrogenation to *** findings may spur new insights for designing and developing more controllable chemical process relevant to CO2utilization.

关键词： Nanorods

A surface engineering strategy for the stabilization of zinc metal anodes with montmorillonite layers toward long-life rechargeable aqueous zinc ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 94-105页

作者： Wenbo Wang Ruifeng Xu Xu Zhang Peiyu Wang Bao Yang Bingjun Yang Juan Yang Kailimai Su Pengjun Ma Yanan Deng Xianfeng Fan Wanjun Chen Key Laboratory for Electronic Materials College of Electrical Engineering Northwest Minzu University resource Chemistry and Energy Materials research Center State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences University of Chinese Academy of Sciences Institute for Materials and Processes School of Engineering University of Edinburgh

Rechargeable aqueous zinc-ion batteries （AZIBs） exhibit appreciable potential in the domain of electrochemical energy ***,there are serious challenges for AZIBs,for instance zinc dendrite growth,hydrogen evolution reaction （HER）,and corrosion side ***,we propose a surface engineering modification strategy for coating the montmorillonite （MMT） layer onto the surface of the Zn anode to tackle these issues,thereby achieving high cycling stability for rechargeable *** results reveal that the MMT layer on the surface of the Zn anode is able to provide ordered zincophilic channels for zinc ions migration,facilitating the reaction kinetics of zinc *** functional theory（DFT） calculations and water contact angle （CA） tests prove that MMT@Zn anode exhibits superior adsorption capacity for Zn2+and better hydrophobicity than the bare Zn anode,thereby achieving excellent cycling ***,the MMT@Zn||MMT@Zn symmetric cell holds the stable cycling over 5600 h at 0.5 mA cm-2and 0.125 m A h cm-2,even exceeding 1800 h long cycling under harsh conditions of 5 m A cm-2and 1.25 m A h *** MMT@Zn||V2O5full cell reaches over 3000 cycles at 2 A g-1with excellent rate ***,this surface engineering modification strategy for enhancing the electrochemical performance of AZIBs represents a promising application.

关键词： Hydrogen evolution reaction

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

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InNi alloy-induced interface effect promoting the parallel electron transfer: improved photothermal catalytic CO2 hydrogenation

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Science China Chemistry 2025年

作者： Haoyu Zhang Yuhang Li Yu Nie Xinyu Dou Haodong Ji Xin Tan Jinhua Ye Tao Yu School of Chemical Engineering and Technology Tianjin University Eco-environment and resource Efficiency research Laboratory School of Environment and Energy Peking University Shenzhen Graduate School School of Environmental Science and Engineering Tianjin University Advanced Catalytic Materials research Center School of Materials Science and Engineering Tianjin University research Center for Solar Driven Carbon Neutrality Hebei University

Photothermal catalytic CO2hydrogenation is an effective means of utilizing carbon ***,it is severely limited in terms of kinetics and ***,it is necessary to meticulously design catalysts to solve this ***,a sandwich structured NiO@InNi/In2O3is designed to intrinsically regulate the direction of photogenerated carriers transfer,resulting in a CO yield of 42.97 mmol g-1h-1(1290.3μmol h-1) with a selectivity near to 100%.InNi alloy favors the collection of photogenerated carriers by the parallel way and enhancement of the adsorption and activation of *** grown on the surface of InNi alloy not only improves the adsorption of H2and provides sufficient H+for the reaction,but also makes InNi alloy more stable during the reaction *** photothermal effect caused by In2O3accelerates the transfer of photogenerated carriers and increases the surface temperature of the catalyst,thereby synergistically promoting the reaction from a kinetic *** work ameliorates the kinetic and thermodynamic limitations of the photothermal catalytic CO2hydrogenation process through rationally designing the electron transfer direction of the sandwich structured catalysts to parallel way.

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Distribution and mapping of temperate savanna in the sandy lands of eastern China

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Science China Earth Sciences 2025年第1期68卷 128-141页

作者： Xiaoya LI Feng WANG Tao DUAN Kaijie YANG Bin YANG Chunmei WANG Xin TIAN Qi LU Institute of Ecological Conservation and Restoration Institute of Desertification Studies Chinese Academy of Forestry Institute of Desertification Institute of Desertification Studies Chinese Academy of Forestry Institute of Great Green Wall Satellite Application Centre for Ecology and Environment MEE Institute of Microelectronics Chinese Academy of Sciences Aerospace Information research Institute Chinese Academy of Sciences Institute of Forest resource Information Techniques Chinese Academy of Forestry

Savannas are distributed globally across various *** perform a significant socioeconomic role in regulating net primary productivity and the terrestrial carbon *** to the high spatial heterogeneity induced by the mixed distribution of trees and grasses,current global land-cover classification maps often classify savannas as forests or grasslands Temperate savannas in China cover a vast area,yet their spatial patterns and extent remain poorly *** study developed a novel remote sensing temperate savannas mapping method by integrating very high-resolution （VHR） unmanned aerial vehicle （UAV） and GF-6 satellite imagery based on the vegetation structure characteristics of temperate savannas using the FAO definition of *** and validation datasets were collected from VHR UAV imagery covering the main temperate savannah types with a ground area of 1818 *** fractional woody vegetation cover （FWVC） and fractional herbaceous vegetation cover （FHVC） in temperate savannas were estimated by integrating Classification and Regression Tree and Random Forest *** current distribution of temperate savannas in the Horqin and Otindag Sandy Lands of Eastern China was mapped to a unit area of 0.5 *** root-mean-square error （RMSE） values for the FWVC and FHVC models were 10.69% and 11.67%,and the R2values were 0.66 and 0.63,*** assessment indicated that the new temperate savanna map had high identification accuracy,with a Kappa coefficient of 0.70,overall accuracy of 0.88,and average accuracy of *** savannas in the sandy lands of eastern China were primarily distributed in the northern Horqin Sandy Land the central and eastern regions of the Otindag Sandy Land,and the transition zone from the southern slopes of the Greater Khingan Mountains to the plains,covering a total area of 3.27×10～6 *** main savannah types were elm,oak/maple,and shrub *** savannas were widely distributed in the Otindag Sandy

关键词： Temperate savanna UAV imagery GF-6 Fractional woody vegetation cover Fractional herbaceous vegetation cover Machine learning

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Recent advances of metal vacancies in energy and environmental catalysis:Synthesis,characterization,and roles

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Green Energy & Environment 2025年第1期10卷 84-108页

作者： Long Sun Shunzheng Zhao Sirui Gao Ronghui Zhu Yiran Tan Xiaolong Tang Honghong Yi School of Energy and Environmental Engineering University of Science and Technology BeijingBeijing100083China Beijing Key Laboratory of resource-oriented Treatment of Industrial Pollutants Beijing100083China

With the ongoing depletion of fossil fuels,energy and environmental issues have become increasingly critical,necessitating the search for effective ***,being one of the hallmarks of modern industry,offers a promising avenue for ***,the question of how to significantly enhance the performance of catalysts has gradually drawn the attention of *** engineering,a commonly employed and effective approach to improve catalyst activity,has become a significant research focus in the catalysis field in recent *** vacancies have received extensive attention due to their simple ***,exploration of metal vacancies has remained stagnant for a considerable period,resulting in a scarcity of comprehensive reviews on this ***,based on the latest research findings,this paper summarizes and consolidates the construction strategies for metal vacancies,characterization techniques,and their roles in typical energy and environmental catalytic ***,it outlines potential challenges in the future,aiming to provide valuable references for researchers interested in investigating metal vacancies.

关键词： Metal vacancies Catalysis Construction strategies Characterization techniques Roles

Leveraging ROTI map derived from Indonesian GNSS receiver network for advancing study of Equatorial Plasma Bubble in Southeast/East Asia

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Earth and Planetary Physics 2025年第1期9卷 101-116页

作者： Prayitno Abadi Ihsan N.Muafiry Teguh N.Pratama Angga Y.Putra Suraina Gatot H.Pramono Sidik T.Wibowo Febrylian F.Chabibi Umar A.Ahmad Wildan P.Tresna Asnawi research Center for Climate and Atmosphere Indonesian National Research and Innovation Agency(BRIN)BandungIndonesia School of Electrical Engineering Telkom UniversityBandungIndonesia directorate of Laboratory Management Facilities and Science and Technology Park Indonesian National Research and Innovation Agency(BRIN)PontianakIndonesia Geophysics Laboratory Master Program in PhysicsUniversitas Gadjah Mada(UGM)YogyakartaIndonesia research Center for Space Indonesian National Research and Innovation Agency(BRIN)BandungIndonesia Indonesian Geospatial Information Agency(BIG) JakartaIndonesia research Center for Photonics Indonesian National Research and Innovation Agency(BRIN)Tangerang SelatanIndonesia Department of Earth and Planetary Sciences Hokkaido UniversitySapporoJapan

This paper highlights the crucial role of Indonesia’s GNSS receiver network in advancing Equatorial Plasma Bubble(EPB)studies in Southeast and East Asia,as ionospheric irregularities within EPB can disrupt GNSS signals and degrade positioning *** by the Indonesian Geospatial Information Agency(BIG),the Indonesia Continuously Operating Reference Station(Ina-CORS)network comprises over 300 GNSS receivers spanning equatorial to southern low-latitude ***-CORS is uniquely situated to monitor EPB generation,zonal drift,and dissipation across Southeast *** provide a practical tool for EPB research,by sharing two-dimensional rate of Total Electron Content(TEC)change index(ROTI)derived from this *** generate ROTI maps with a 10-minute resolution,and samples from May 2024 are publicly available for further scientific *** preliminary findings from the ROTI maps of Ina-CORS are ***,the Ina-CORS ROTI maps reveal that the irregularities within a broader EPB structure persist longer,increasing the potential for these irregularities to migrate farther ***,we demonstrate that combined ROTI maps from Ina-CORS and GNSS receivers in East Asia and Australia can be used to monitor the development of ionospheric irregularities in Southeast and East *** have demonstrated the combined ROTI maps to capture the development of ionospheric irregularities in the Southeast/East Asian sector during the G5 Geomagnetic Storm on May 11,*** observed simultaneous ionospheric irregularities in Japan and Australia,respectively propagating northwestward and southwestward,before midnight,whereas Southeast Asia’s equatorial and low-latitude regions exhibited irregularities *** sharing ROTI maps from Indonesia and integrating them with regional GNSS networks,researchers can conduct comprehensive EPB studies,enhancing the understanding of EPB behavior across Southeast and East Asia and contributing significantly to ionosphe

关键词： Equatorial Plasma Bubble(EPB) GNSS receivers’network Indonesia Continuously Operating Reference Station(Ina-CORS) ionospheric map Rate of TEC change index(ROTI)map

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Unraveling the origins of PGY-sRNA-6,BZL-sRNA-20,and XKC-sRNA-h3

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Science China Life Sciences 2025年

作者： Shanfa Lu State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs Institute of Medicinal Plant DevelopmentChinese Academy of Medical Sciences&Peking Union Medical College Engineering research Center of Chinese Medicine resource Ministry of Education

Dear Editor,The regulatory role of herbal sRNAs in humans and animals is an interesting research ***,current evidence is insufficient to conclude that herbal sRNAs are novel precision medicines.I previously showed that HJT-sRNA-m1-HJT-sRNA-m8,identified as herbal sRNAs previously (Du et al.,2019),may be derived from humans and/or animals(Lu,2023).To minimize errors during herbal sRNA analysis,I provided a list of matters needing special attention and proposed problem-solving solutions for researchers working on sRNA cross-kingdom regulation (Lu,2023).

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