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Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

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Chinese Physics B 2024年第3期33卷 530-535页

作者：赵永鹏豆艳坤贺新福曹晗王林枫邓辉球杨文 Reactor Engineering technology research division China Institute of Atomic EnergyBeijing 102413China School of Physics and Electronics Hunan UniversityChangsha 410082China

The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics *** have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation *** results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure *** peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point ***,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point *** defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial ***,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure *** reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic *** results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs.

关键词： concentrated solid-solution alloy primary radiation damage molecular dynamics simulation

Evaluation of excavation damaged zones(EDZs)in Horonobe Underground research Laboratory(URL)

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第2期16卷 365-378页

作者： Koji Hata Sumio Niunoya Kazuhei Aoyagi Nobukatsu Miyara Obayashi Corporation Technology Research InstituteTechnology DivisionKiyoseTokyo204-8558Japan Obayashi Corporation Nuclear Facilities DivisionSinagawaTokyo108-8502Japan Japan Atomic energy Agency Horonobe Underground Research CenterHoronobeHokkaido098-3224Japan

Excavation of underground caverns,such as mountain tunnels and energy-storage caverns,may cause the damages to the surrounding rock as a result of the stress *** this influenced zone,new cracks and discontinuities are created or propagate in the rock ***,it is effective to measure and evaluate the acoustic emission(AE)events generated by the rocks,which is a small elastic vibration,and permeability *** authors have developed a long-term measurement device that incorporates an optical AE(O-AE)sensor,an optical pore pressure sensor,and an optical temperature sensor in a single multi-optical measurement probe(MOP).Japan Atomic energy Agency has been conducting R&D activities to enhance the reliability of high-level radioactive waste(HLW)deep geological disposal *** a high-level radioactive disposal project,one of the challenges is the development of methods for long-term monitoring of rock mass ***,in January 2014,the long-term measurements of the hydro-mechanical behavior of the rock mass were launched using the developed MOP in the vicinity of 350 m below the surface at the Horonobe Underground research *** measurement results show that AEs occur frequently up to 1.5 m from the wall during *** addition,hydraulic conductivity increased by 2e4 orders of *** analysis revealed that the hydraulic behavior of the rock mass affected the pore pressure fluctuations and caused *** on this,a conceptual model is developed to represent the excavation damaged zone(EDZ),which contributes to the safe geological disposal of radioactive waste.

关键词： Excavation damaged zone(EDZ) Optical sensor Long-term monitoring Acoustic emission(AE) Shaft sinking

Regulating solid electrolyte interphase film on fluorinedoped hard carbon anode for sodium-ion battery

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Carbon energy 2024年第6期6卷 200-215页

作者： Cuiyun Yang Wentao Zhong Yuqiao Liu Qiang Deng Qian Cheng Xiaozhao Liu Chenghao Yang Guangzhou Key Laboratory for Surface Chemistry of energy Materials New Energy Research InstituteSchool of Environment and EnergySouth China University of TechnologyGuangzhouChina

For the performance optimization strategies of hard carbon,heteroatom doping is an effective way to enhance the intrinsic transfer properties of sodium ions and electrons for accelerating the reaction ***,the previous work focuses mainly on the intrinsic physicochemical property changes of the material,but little attention has been paid to the resulting interfacial regulation of the electrode surface,namely the formation of solid electrolyte interphase(SEI)*** this work,element F,which has the highest electronegativity,was chosen as the doping source to,more effectively,tune the electronic structure of the hard *** effect of F-doping on the physicochemical properties of hard carbon was not only systematically analyzed but also investigated with spectroscopy,optics,and in situ characterization techniques to further verify that appropriate F-doping plays a positive role in constructing a homogenous and inorganic-rich SEI *** experimentally demonstrated link between the electronic structure of the electrode and the SEI film properties can reframe the doping optimization strategy as well as provide a new idea for the design of electrode materials with low reduction kinetics to the *** a result,the optimized sample with the appropriate F-doping content exhibits the best electrochemical performance with high capacity(434.53 mA h g^(-1)at 20mA g^(-1))and excellent rate capability(141 mAh g^(-1)at 400 mA g^(-1)).

关键词： F-doping hard carbon reduction kinetics sodium-ion batteries solid electrolyte interphase film

Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries:A review

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Journal of energy Chemistry 2024年第6期93卷 627-662,I0015页

作者： Gwangeon Oh Junghoon Kim Shivam Kansara Hyokyeong Kang Hun-Gi Jung Yang-Kook Sun Jang-Yeon Hwang Department of energy Engineering Hanyang UniversitySeoul 04763Republic of Korea energy Storage research Center Clean Energy Research DivisionKorea Institute of Science and TechnologySeoul 02792Republic of Korea Department of energy Science Sungkyunkwan UniversitySuwon 16419Republic of Korea KIST-SKKU Carbon-Neutral research Center Sungkyunkwan UniversitySuwon 16419Republic of Korea Department of Battery Engineering Hanyang UniversitySeoul 04763Republic of Korea

In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na^(+)storage by combining structural engineering and electrolyte *** integrated experimental data and density functional theory(DFT)in sodium-ion battery(SIB)research to refine the atomic arrangements and crystal lattices and introduce substitutions and *** changes affect the lattice stability,intercalation,electronic and ionic conductivities,and electrochemical *** unraveled the intricate structure-electrochemical behavior relationship by combining experimental data with computational models,including first-principles *** holistic approach identified techniques for optimizing PB and Prussian blue analog(PBA)structu ral properties for *** also discuss the tuning of electrolytes by systematically adjusting their composition,concentration,and additives using a combination of molecular dynamics(MD)simulations and DFT *** review offers a comprehensive assessment of strategies for enhancing the electrochemical properties of PB and PBAs through structural engineering and electrolyte modifications,combining experimental insights with advanced computational simulations,and paving the way for next-generation energy storage systems.

关键词： Prussian blue analogs(PBAs) Sodium ion batteries(SIBs) Structural engineering Electrolyte modifications Experiments Density functional theory(DFT)

Combinations of electron and proton donors in transition-metal complex mediated nitrogen reduction reactions

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Science China Chemistry 2024年第7期67卷 2136-2154页

作者： Delong Han Li Yang Hao Huang Priyanka Chakraborty Shashikant U.Dighe Kuo-Wei Huang KAUST Catalysis Center and division of Physical Science and Engineering King Abdullah University of Science and TechnologyThuwal 23955Saudi Arabia Agency for Science Technologyand ResearchInstitute of Materials Research and Engineering and Institute of Sustainability for ChemicalsEnergy and EnvironmentSingapore 138634Singapore

Nitrogen fixation is a complex process involving the transfer of six electrons and *** from the conventional Haber-Bosch process,which relies on hydrogen(H_(2))to provide both electrons and protons to reduce nitrogen(N_(2)),homogeneous transition metal complex-catalyzed N_(2)reduction reactions(NRR)employ an array of electron and proton donors or even electron donors combined with *** the synthesis of diverse catalytic progress,the categories of donors have seen rapid ***,existing literature only provides summaries regarding the metal,ligands,and *** the significance of electron and proton donor combinations in nitrogen reduction reactions,no literature has thoroughly reviewed this ***,we hereby compiled a comprehensive list of commonly used reagents in N_(2)reduction and classified them according to their specific donor *** review presents clear and organized information about these combinations,along with a summary of their general performance trend in NRR with related ***,we conclude the discussion by highlighting key points for researchers to consider when selecting catalysts and donor combinations,with the ultimate goal of advancing the field of nitrogen fixation.

关键词： dinitrogen reduction reaction reducing donor combination transition metal complexes homogeneous catalysis

Long cycle-life aqueous Zn battery enabled by facile carbon nanotube coating on Cu current collector

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Carbon energy 2024年第6期6卷 151-164页

作者： Beom-Keun Cho Sung-Ho Huh So Hee Kim Seungho Yu Jong-Seong Bae Jung-Keun Yoo Seung-Ho Yu Department of Chemical and Biological Engineering Korea UniversitySeoulRepublic of Korea Advanced Analysis Center Korea Institute of Science and Technology(KIST)SeoulRepublic of Korea energy Storage research Center Korea Institute of Science and Technology(KIST)SeoulRepublic of Korea KIST School Division of Energy and Environment TechnologyKorea University of Science and TechnologySeoulRepublic of Korea Busan Center Korea Basic Science Institute(KBSI)BusanRepublic of Korea Carbon Composites Department Composites Research DivisionKorea Institute of Materials Science(KIMS)ChangwonRepublic of Korea

As an alternative to Li-ion batteries,aqueous Zn batteries have gained attention due to the abundance of Zn metal,low reduction potential(-0.76 V *** hydrogen electrode),and high theoretical capacity(820 mAh g-1)of multivalent Zn2+***,the growth of Zn dendrites and the formation of irreversible surface reaction byproducts pose challenges for ensuring a long battery lifespan and ***,the Cu foil coated with a single-walled carbon nanotube(SWCNT)layer using a facile doctor blade casting method is *** SWCNT-coated Cu foil demonstrates a significantly longer battery lifespan compared to the bare Cu in the half-cell *** operando optical microscopy imaging,we are able to provide intuitive evidence that Zn deposition occurs between the carbon nanotube(CNT)coating and Cu substrate,in agreement with the computational ***,with various imaging techniques,the flat morphology and homogeneous distribution of Zn beneath the SWCNT layer are *** addition,the full-cell using CNT-coated Cu exhibits a long cycle life compared to the control group,thereby demonstrating improved electrochemical performance with limited Zn for the cycling process.

关键词： aqueous Zn battery carbon nanotube operando imaging surface coating

Numerical modeling of all-day albedo variation for bifacial PV systems on rooftops and annual yield prediction in Beijing

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Building Simulation 2024年第6期17卷 955-964页

作者： Xiaoxiao Su Chenglong Luo Xinzhu Chen Jie Ji Yanshun Yu Yuandan Wu Wu Zou School of energy and Power Engineering Nanjing University of Science and TechnologyNanjing210094China Department of Thermal Science and energy Engineering University of Science and Technology of ChinaHefei230027China Institute of energy research Jiangxi Academy of SciencesNanchang330096China

Bifacial PV modules capture solar radiation from both sides,enhancing power generation by utilizing reflected ***,there are difficulties in obtaining ground albedo data due to its dynamic *** address this issue,this study established an experimental testing system on a rooftop and developed a model to analyze dynamic albedo variations,utilizing specific data from the *** results showed that the all-day dynamic variations in ground albedo ranged from 0.15 to 0.22 with an average of ***,this study evaluates the annual performance of a bifacial PV system in Beijing by considering the experimental conditions,utilizing bifacial modules with a front-side efficiency of 21.23%and a bifaciality factor of 0.8,and analyzing the dynamic all-day albedo data obtained from the numerical *** results indicate that the annual radiation on the rear side of bifacial PV modules is 278.90 kWh/m^(2),which accounts for only 15.50%of the front-side ***,when using the commonly default albedo value of 0.2,the rear-side radiation is 333.01 kWh/m^(2),resulting in an overestimation of 19.40%.Under dynamic albedo conditions,the bifacial system is predicted to generate an annual power output of 412.55 kWh/m^(2),representing a significant increase of approximately 12.37%compared to an idealized monofacial PV system with equivalent front-side *** a 25-year lifespan,the bifacial PV system is estimated to reduce carbon emissions by 8393.91 kgCO_(2)/m^(2),providing an additional reduction of 924.31 kgCO_(2)/m^(2)compared to the idealized monofacial PV *** findings offer valuable insights to promote the application of bifacial PV modules.

关键词： bifacial PV module ground albedo simulation carbon emission reduction

Lattice Boltzmann simulation study of anode degradation in solid oxide fuel cells during the initial aging process

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International Journal of Minerals,Metallurgy and Materials 2024年第2期31卷 405-411页

作者： Shixue Liu Zhijing Liu Shuxing Zhang Hao Wu Hydrogen energy Industrial technology Innovation Center China Nuclear Power Technology Research InstituteShenzhen 518031China Shenzhen Engineering research Center for Hydrogen Safety Shenzhen 518031China

For present solid oxide fuel cells(SOFCs),rapid performance degradation is observed in the initial aging process,and the dis-cussion of the degradation mechanism necessitates quantitative ***,focused ion beam-scanning electron microscopy was em-ployed to characterize and reconstruct the ceramic microstructures of SOFC *** lattice Boltzmann method(LBM)simulation of multiphysical and electrochemical processes in the reconstructed models was *** samples collected from industrial-size cells were characterized,including a reduced reference cell and a cell with an initial aging *** parameters of the reconstructed microstructures revealed a significant decrease in the active triple-phase boundary and Ni connectivity in the aged cell compared with the reference *** LBM simulation revealed that activity degradation is dominant compared with microstructural degradation during the initial aging process,and the electrochemical reactions spread to the support layer in the aged *** microstructural and activity de-gradations are attributed to Ni migration and coarsening.

关键词： solid oxide fuel cell anode degradation focused ion beam-scanning electron microscopy lattice Boltzmann method

From longan peel waste to energy storage: Porous activated carbon as a cathode matrix for advanced Li/Na-selenium batteries

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Progress in Natural Science:Materials International 2024年第2期34卷 329-337页

作者： Mustafa Khan Suxia Yan Mujahid Ali Faisal Mahmood Yang Zheng Xiaohui Song Guochun Li Junfeng Liu Yong Wang Institute for energy research Jiangsu University School of energy and Power Engineering Jiangsu University School of Materials Science and Engineering Hefei University of Technology

This paper explores the potential of Longan peel waste（LPw） as a sustainable and cost-effective matrix for selenium-based cathodes in Li-Se and Na-Se *** activation,we created LP2—a designation for the carbon precursor derived from LPw,activated at a 1:2 ratio of carbonized LPw to *** nomenclature,where'LP' stands for 'Longan peel' and '2' reflects the optimization of this ratio,led to a hierarchical porous structure with an average pore size of 3.0307 nm and a significant BET surface area of 111.9386 m2g-1Selenium was incorporated into the LP2matrix using a simple melt diffusion technique,yielding the composite Se@*** Li-Se batteries,Se@LP2exhibited an initial discharge capacity of 1033.75 mAh g-1at *** a 1C rate,the composite demonstrated a capacity retention of 301.14 mAh g-1after 550 cycles and 380.91 mAh g-1after 100 ***,for Na-Se batteries,the composite showcased a capacity retention of 347.18 mAh g-1after 100 cycles *** findings underscore LP2's potential as a viable and efficient matrix for selenium-based cathodes,revealing promising prospects for the advancement of highly efficient Li-Se and Na-Se batteries.

关键词： Hierarchical porous structure Li/Na-Se batteries Longan peel waste Melt diffusion technique Selenium-based cathode