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High-throughput screening and evaluation of double-linker metal–organic frameworks for CO_(2)/H_(2)adsorption and separation

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Chinese Physics B 2025年第2期34卷 408-417页

作者： Ji-Long Huang Xiu-Ying Liu Hao Chen Xiao-dong Li Jing-Xin Yu School of Physics Henan University of TechnologyZhengzhou 450001China R&D Center for Advanced Energy Materials Henan University of TechnologyZhengzhou 450001China

The capture of CO_(2)from CO_(2)/H_(2)gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry,as the presence of CO_(2)directly affects the purity of H_(2).A combination of a high-throughput screening method and grand canonical Monte Carlo simulation was utilized to evaluate and screen 1725 metal–organic frameworks(MOFs)in detail as a means of determining their adsorption performance for CO_(2)/H_(2)gas *** adsorption and separation performance of double-linker MOFs was comprehensively evaluated using eight evaluation indicators,namely,the largest cavity diameter,accessible surface area,pore occupied accessible volume,porosity,adsorption selectivity,working capacity,adsorbent performance score and percent *** optimal performance frameworks were screened to further study their single-component adsorption and binary competitive adsorption of CO_(2)/H_(2)*** CO_(2)adsorption selectivity at different CO_(2)/H_(2)feed ratios was also evaluated,which indicated their excellent adsorption and separation *** microscopic adsorption mechanisms for CO_(2)and H_(2)at the molecular level were investigated by analyzing the radial distribution function and density *** study may provide directional guidance and reference for subsequent experiments on the adsorption and separation of CO_(2)/H_(2).

关键词： metal–organic framework adsorption separation high-throughput screening grand canonical Monte Carlo simulation

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Integrating molecular simulations with multilayer perceptron neural networks to predict the CH4/H2 adsorption and separation of MTV-MOFs

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International Journal of Hydrogen Energy 2025年 132卷 155-165页

作者： Xie, Yan-Yu Li, Xiao-dong Liu, Xiu-Ying Yu, Jing-Xin Wang, Jun-Fei R&D Center for Advanced Energy Materials School of Physics Henan University of Technology Zhengzhou450001 China

The secure, efficient, and cost-effective storage and separation of methane and hydrogen are crucial for their large-scale industrial applications. This work evaluates the performance of 10,995 multivariate metal-organic frameworks (MTV-MOFs) as CH4/H2 adsorption and separation media through molecular simulations and neural network modeling. Firstly, the structural parameters and CH4/H2 adsorption and separation properties of MTV-MOFs were obtained by molecular simulation, and the relationships between them were studied. The results reveal that the key structural descriptors and their optimal ranges are accessible surface area (4000–5000 m2/g), largest cavity diameter (11–14 Å), pore-limiting diameter (10–12 Å), and porosity (∼0.8). A multilayer perceptron neural networks (MLP) model was subsequently constructed to predict the CH4/H2 adsorption and separation properties based on the results of molecular simulations. The results of MLP model are not only comparable to those of traditional grand canonical Monte Carlo (GCMC) simulation, but also exhibit a significant enhancement in screening efficiency. This demonstrates the excellent generalization ability and robustness of the designed MLP model. We hope that this study will provide some theoretical references for the efficient screening of MTV-MOFs for CH4/H2 adsorption and separation applications. © 2025 Hydrogen Energy Publications LLC

关键词： Multilayer neural networks

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Built-in electric field induced by defected carbons adjacent to graphitic nitrogen valley for efficient oxygen reduction reaction and zinc-air batteries

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Journal of Energy Chemistry 2025年第4期103卷 813-825页

作者： Na Li Tingting Ma Huihui Wang Jiayi Li dingrong Qiu Zhen Meng Jiangdu Huang Lijun Sui Faming Han Huidan Lu Yongping Liu Sundaram Chandrasekaran Guangxi Key Laboratory of Electrochemical and Magneto-Chemical Functional Materials College of Chemistry and Bioengineering Guilin University of Technology Guangxi Colleges and Universities Key Laboratory of Surface and Interface Electrochemistry College of Chemistry and Bioengineering Guilin University of Technology Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials Institute of New Energy for Vehicles School of Materials Science and Engineering Tongji University

rational design of defected carbons adjacent to nitrogen（N） dopants is a fascinating but challenging approach for enhancing the catalytic performance of N-doped ***,the combined effect of heteroatom doping and defect engineering can efficiently increase the oxygen reduction reaction（Orr） ability of inactive carbons through charge ***,we report that an enhanced built-in electric field caused by the combined effect of N-doping and carbon defects in the twodimensional（2d） mesoporous N-doped carbon nano flakes（NCNF） is a promising technique for improving Orr *** a result,the NCNF exhibits more promising Orr activity than Pt/C and similar performance with reported robust *** experimental and theoretical investigations suggest that topologically defected carbon adjacent to the graphitic valley nitrogen is a real active site,rendering optimal energy for the adsorption of Orr intermediates and lowering the total energy barrier for ***,NCNF-based Zn-air batteries exhibited an excellent power density and specific capacity of ～121.10 mW cm-2and ～679.86 mA h gZn-1,*** study not only offers new insights into defected carbons with graphitic valley N for Orr but also proposes novel catalyst design principles and provides a solid grasp of the built-in electric field effect on the Orr performance of defective catalysts.

关键词： Built-in electric field defective carbon Graphitic valley nitrogen-doped carbon defects Oxygen reduction reaction Zn-air batteries

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design of Edge-Modified hard carbon frameworks with embedded silicon as a high-performance anode for Lithium-Ion batteries

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Journal of Industrial and Engineering Chemistry 2025年 148卷 532-540页

作者： Jang, Hangeol Park, Sang-Hoon Kang, dongWoo Lee, Seungmin Li, Oi Lun Han, Yu-Jin Ulsan Advanced Energy Technology R&D Center Korea Institute of Energy Research Ulsan44776 Cuba School of Materials Science and Engineering Pusan National University Busan46241 Cuba

Si-embedded hard-carbon composites (Si-EHCs) were synthesized as anode materials for high-energy–density lithium-ion batteries. Edge-modified hard carbon (EHC), derived by treating mangrove wood with heat and acid, was combined with Si using a mechanical coating method to form a robust Si-EHC composite structure. This design effectively mitigates the problematic volume expansion Si anodes undergo during cycling and enhances their electrochemical performance by increasing their capacity, charge/discharge rates, and long-term cycling stability. The integration of Si into a hard carbon matrix capable of fast charging/discharging, combined with the optimized carbon coating, offers a promising strategy for addressing key challenges induced by the volume expansion of Si, such as the formation of an unstable solid electrolyte interphase layer. This study highlights the importance of optimizing the design of the composite structure and offers valuable insights for developing high-performance Si/carbon composites with the potential for incorporation into various applications. © 2025 The Author(s)

关键词： Electrolytes

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Unveiling the roles of initial phase constituents and phase metastability in hydrogen embrittlement of TrIP-assisted VCrCoFeNi medium-entropy alloys

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材料科学技术（英文版） 2025年第4期207卷 160-176页

作者： Sang Yoon Song dae Cheol Yang Han-Jin Kim Sang-In Lee Hyeon-Seok do Byeong-Joo Lee Alireza Zargaran Seok Su Sohn Department of Materials Science and Engineering Korea University 02841 SeoulRepublic of Korea Green Energy Materials Research Team Hyundai Motor Company Uiwang R&D Center 16082 UiwangRepublic of Korea Institue of Advanced Technology Development Hyundai Motor Group 13529 SeongnamRepublic of Korea Department of Materials Science and Engineering Pohang University of Science and Technology 37673 PohangRepublic of Korea Graduate Institute of Ferrous & Energy Materials Technology Pohang University of Science and Technology37673 PohangRepublic of Korea

Medium-entropy alloys(MEAs)that exhibit transformation-induced plasticity(TrIP)from face-centered cubic(FCC)to body-centered cubic(BCC)are considered promising for liquid hydrogen environments due to their remarkable cryogenic ***,studies on hydrogen embrittlement(HE)in BCC-TrIP MEAs have not been conducted,although the TrIP effect and consequent BCC martensite usually deteri-orate HE *** these alloys,initial as-quenched martensite alters hydrogen diffusion and trap behavior,and deformation-induced martensitic transformation(dIMT)provides preferred crack propaga-tion sites,which critically affects HE ***,this study aims to investigate the HE behav-ior of BCC-TrIP MEAs by designing four V10Cr10Co30Fe50-xNix(x=0,1,2,and 3 at％)MEAs,adjusting both the initial phase constituent and phase metastability.A decreased Ni content leads to a reduced fraction and mechanical stability of FCC,which in turn increases HE susceptibility,as determined through electro-chemical hydrogen pre-charging and slow-strain rate tests The permeation test and thermal desorption analysis reveal that the hydrogen diffusivity and content are affected by initial BCC fraction,interconnec-tivity of BCC,and refined *** these initial phase constituents differ between the alloys with FCC-and BCC-dominant initial phase,microstructural factors affecting HE are unveiled discretely among these al-loy groups by correlation of hydrogen-induced crack behavior with hydrogen diffusion and trap *** alloys with an FCC-dominant initial phase,the initial BCC fraction and dIMT initiation rate emerge as critical factors,rather than the extent of *** BCC-dominant alloys,the primary contributor is an increase in the initial BCC fraction,rather than the extent or rate of *** unraveled roles of microstructural factors provide insights into designing HE-resistant BCC-TrIP MEAs.

关键词： Medium-entropy alloys(MEAs) Transformation-induced plasticity(TrIP) Hydrogen embrittlement Hydrogen-induced crack Hydrogen diffusion and trapping

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Crack Initiation and Propagation Mechanism of rapidly Tempered High-Si Steel during Hydrogen Embrittlement

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Tetsu-To-Hagane/Journal of the Iron and Steel Institute of Japan 2025年第2期111卷 21-31页

作者： Sunako, Manami Mizumoto, Masataka Tanaka, ren Kumai, Shintaro Yamauchi, Yuichiro Ooi, Azusa Tada, Eiji R&D Div. NHK Spring Co. Ltd. Japan Laboratory for Future Interdisciplinary Research of Science and Technology Institute of Integrated Research Institute of Science Tokyo Japan Dept. Materials Science and Engineering School of Materials and Chemical Technology Institute of Science Tokyo Japan

In this study, we focused on fine dispersion of Fe2-3C(Ε) by combining the addition of Si and rapid tempering to improve the hydrogen embrittlement resistance of high-strength spring steels. The aim of this study is to clarify the fracture mechanism of rapidly tempered high-Si steels: the JISSUP7 (2.0Si) and SAE9254 (1.4Si) spring steels were tempered at different tempering rates by induction (IH) and furnace heating (FH) methods. Bending test were carried out during the cathodic hydrogen charging to observe the fracture origin and morphology of the steels. The size and volume of carbides were quantified using small-angle X-ray scattering method (SAXS) and synchrotron radiation Xrd. The distribution of carbides was observed with the replica method: facets were observed at the fracture origin of the 2.0Si-IH steel and 1.4Si-IH steel, which contained retained γ in the microstructure. It was considered that the facets formed because retained γ at the grain boundaries transformed into martensite during hydrogen embrittlement, promoting intergranular cracking;the 2.0Si-IH steel contained the largest amount of retained γ, but also contained fine Fe2-3C(Ε) in the lath. This suggests that dislocations and hydrogen are less likely to accumulate at the grain boundaries, resulting in the longest fracture life. In other words, in rapidly tempered high Si steels (2.0Si-IH steels), the fine dispersion of Fe2-3C(Ε) has more influence on the suppression of crack initiation and propagation than the increase in the amount of retained γ, and this contributes significantly to the fracture life. © 2025 The Iron and Steel Institute of Japan.

关键词： Hydrogen embrittlement

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Mechanical Properties and residual Stress Analysis of OdS Ni Superalloy fabricated by Laser Powder Bed Fusion Process

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Funtai Oyobi Fummatsu Yakin/Journal of the Japan Society of Powder and Powder Metallurgy 2025年 72卷 S453-S456页

作者： Lee, dong Wan Lee, Su Gwan dhin Van, Cong Kim, Cae ryeong Kim, Jin Chun Kim, Hwi Jun Lim, Joong Gyeong Yoon, Tae Sik School of Materials Science and Engineering University of Ulsan Ulsan Korea Republic of Liquid processing and casting technology R&D division Korea Institute of Industrial Technology Incheon Korea Republic of Research Laboratories DaiShinKangup Co.Ltd Ulsan Korea Republic of

Oxide dispersion Strengthened (OdS) superalloys are high-temperature alloys with enhanced mechanical properties at elevated temperatures. This is achieved by precipitating thermally stable fine oxides (such as Y2O3, ThO2) or carbides within the metal matrix1). These alloys are primarily used in the field of superalloys and recently, the principle has been applied to various metals, including aluminum and copper alloys. The OdS superalloys are generally manufactured by methods such as Hot Isostatic Pressing (HIP) and Spark Plasma Sintering (SPS) after mechanical alloy. These alloys have high strength, making it difficult to process complex shapes, and research on AM technology is being conducted as an alternative manufacturing method. In this study, the experiment was conducted with a Laser Powder bed fusion process using metal powder materials. In this research, the OdS Ni-superalloy powder similar to the composition of MA6000 was manufactured using a gas atomization process. A specimen of the produced OdS Ni-superalloy powder was prepared by an L-PBF process. We measured changes in densification behavior of specimens according to L-PBF process parameters and conducted residual stress measurements in order to identify issues arising during the processing steps. Additionally, we analyzed the powder and PBFed specimens of OdS Ni-Super alloy using optical microscopy, scanning electron microscopy, Xrd, and LPS analysis. © 2025 Japan Society of Powder and Powder Metallurgy.

关键词： Hot isostatic pressing

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Ultralow-Vertical-Current Magnetization Switching Effect in an All Van der Waals 2d Heterostructure

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Chinese Physics Letters 2025年第2期42卷 239-248页

作者： Hao Wu Li Yang Gaojie Zhang Wen Jin Jie Yu Bichen Xiao Ahmed Annas Wenfeng Zhang Haixin Chang Center for Joining and Electronic Packaging State Key Laboratory of Material Processing and Die&Mold TechnologySchool of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China Wuhan National High Magnetic Field Center and Institute for Quantum Science and Engineering Huazhong University of Science and TechnologyWuhan 430074China Shenzhen R&D Center of Huazhong University of Science and Technology Shenzhen 518000China

The manipulation of magnetization and spin polarization using electrical currents represents a fundamental breakthrough in *** has formed the foundation for data storage and next-generation computing ***-transfer torque(STT)and spin-orbit torque(SOT)have emerged as prominent mechanisms in current-driven magnetization ***,these approaches typically require critical current densities in the range of 10^(6) to 10^(9) A·cm^(-2),resulting in significant heat generation during data writing ***,we report the discovery of an ultralow-vertical-current magnetization switching effect in a van der Waals ferromagnetic/ferroelectric heterostructure based on the modulation of the critical magnetic field(H_(C))using small vertical currents,with a critical current density as low as 1.81A·cm^(-2) and an average effective field(H_(eff)/J_(C))as high as 150.3mT·A^(-1)·cm^(2).This unique magnetization switching effect with ultralow-critical-vertical-current densities typically six to nine orders of magnitude lower than those of the STT and SOT provides a new transformative and viable pathway for developing next-generation spintronic and quantum technologies.

关键词： magnetization critical typically

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Selective recovery of rare earth elements by smelting of magnets

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Journal of rare Earths 2025年第1期43卷 209-217,I0008页

作者： Venkata Lakshmi Borra Prasanta Jana PPSahoo Prakash Venkatesan Mehmet Ali recai Onal Chenna rao Borra Department of Metallurgical and Materials Engineering Indian Institute of Technology KharagpurWest Bengal721302India R&D Tata Steel Ltd.Jamshedpur831001India Department of Materials Engineering Synthesis and Recycling(4MAT)Universite Libre de BruxellesCP165/631050BrusselsBelgium GenoMines 630 Rue Noetzlin91190ParisFrance

rare earth elements(rEEs)play a crucial role in many technologies from daily appliances in cell phones to more advanced wind turbines and electric *** magnets account for a quarter of total global rEEs production and have high recycling *** this study,smelting process was used to selectively oxidize rEEs in the permanent magnets by adding Fe_(2)O_(3).This separates rEEs into a slag phase from an iron-rich metallic phase.B_(2)O_(3) was also added to the system as a flux to lower the slag melting *** minimizes rEEs loss to the metallic phase and allows a more efficient phase *** effect of flux and oxidizing agent addition was investigated on both regular and cerium-rich NdFeB(NdCeFeB)*** 1350℃and for 1 h,the slag phase was successfully separated from the metallic phase with the addition of 0.8 stoichiometric amount of Fe_(2)O_(3) and 40 wt%of B_(2)O_(3).Scanning electron microscopy-energy dispersive X-ray spectroscopy(SEM-EdX)analysis reveals that rEEs in the magnet do not migrate to the metal phase while the rEE-rich slag phase contains almost no *** the selective removal of iron into the metallic phase,rEEs are recovered from the slag phase through an acid leaching process allowing>99%of rEEs *** in the magnet can also be recovered as useful boric acid by evaporation and crystallisation *** proposed process in this study is reagent and energy-efficient with almost complete valorisation of both NdCeFeB and NdFeB magnets.

关键词： recycling rare earth elements NdFeBmagnets Smelting Leaching

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recovery of rare earth elements and thorium from acid leaching residue of ionic rare earth concentrates

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Journal of rare Earths 2025年第4期43卷 794-804,I0006页

作者： Qiaofa Lan Xiaolin Zhang Fei Niu donghui Liu Leiting Shen Youming Yang Faculty of Materials Metallurgy and Chemistry Jiangxi University of Science and TechnologyGanzhou341000China National Engineering Research Center for Ionic Rare Earth Ganzhou341000China School of Metallurgy and Environment Central South UniversityChangsha410083China Guangdong Provincial Key Lab of R&D for Resource Utilization and Disposal of Hazardous Liquids Shenzhen518057China School of Rare Earth and New Materials Engineering Gannan University of Science and TechnologyGanzhou341000China Key Laboratory of Development and Application of Ionic Rare Earth Resources(Jiangxi University of Science and Technology) Ministry of EducationGanzhou341000China

The acid leaching residue(ALr)of ionic rare earth(IrE)concentrates containing radioactive elements such as thorium(Th)is classified as low-level radioactive *** holds valuable strategic resources such as rare earth and Th,while improper long-term heaping storage of ALr poses a substantial environmental *** paper proposes a comprehensive process involving low-temperature roasting,hydrochloric acid leaching,single extractant enrichment,and stepwise stripping to recover rare earth elements and thorium from *** achieved leaching efficiencies are 80.11%of LnY,99.43%of Sc(Ⅲ),and 98.67%of Th(Ⅳ)after the carbonization of the organic phase in the ALr through low-temperature *** large amounts of acid and impurities present in the leachate,2-ethylhexyl phosphonic acid mono 2-ethylhexyl ester(HEHEHP)still exhibits nearly 100%extraction efficiency for Sc(Ⅲ)and Th(Ⅳ).The effective separation of LnY,Th(Ⅳ),and Sc(Ⅲ)was achieved by implementing fractional extraction enrichment of Th(Ⅳ)and Sc(Ⅲ),followed by Th(Ⅳ)removal through H_(2)SO_(4)and Sc(Ⅲ)removal via NaOH from the loaded organic *** scheme successfully achieves a recovery of rE and Th and offers a viable solution for the safe disposal of ALr.

关键词： Low-level radioactive waste rare earths Thorium Solvent extraction resource recovery

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