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First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(po_(4))_(6)O(x=0,1)

Journal of Materials Science & Technology 2024年第4期171卷 66-70页

作者： Junwen Lai Jiangxu Li Peitao Liu yan Sun Xing-Qiu Chen Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China

Recently,Lee et *** the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient *** the experimental im-plication,the electronic structure of LK-99 has not yet been ***,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of *** results reveal that the parent compound Pb_(10)(po_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume *** band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat *** two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O ***,we observe four van Hove singularities on these two flat ***,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different *** find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than *** work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

关键词： First-principles calculations Density functional theory Electronic structur e Superconductivity Flat bands Strongly correlated electrons

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Unraveling adaptive changes in electric vehicle charging behavior toward the postpandemic era by federated meta-learning

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The Innovation 2024年第2期5卷 21-23页

作者： Linlin You Rui Zhu Mei-po Kwan Min Chen Fan Zhang Bisheng yang Man Sing Wong Zheng Qin School of Intelligent Systems Engineering Sun Yat-Sen UniversityShenzhen 518107China Institute of High Performance Computing(IHPC) Agency for ScienceTechnology and Research(A*STAR)1 Fusionopolis WaySingapore 138632Republic of Singapore Institute of Space and Earth Information Science Chinese University of Hong KongHong KongChina Key Laboratory of Virtual Geographic Environment(Ministry of Education) Nanjing Normal UniversityNanjing 210023China Institute of Remote Sensing and Geographical Information System School of Earth and Space SciencesPeking UniversityBeijing 100871China State Key Laboratory of Information Engineering in Surveying Mappingand Remote SensingWuhan UniversityWuhan 430079China Department of Land Surveying and Geo-Informatics The Hong Kong Polytechnic UniversityHong KongChina

Dear Editor,Electric vehicle(EV)sales have significantly grown over the years to fulfill growing demands for economic travel and greenhouse gas mitigation.1 However,the surge in the number of EVs has led to charging anxiety as users struggle to find an available charging station before running out of electricity,resulting in longer reserve and waiting times.2 Moreover,severe mobility restrictions caused by infectious diseases,such as coronavirus disease 2019(COVID-19),have greatly affected people’s travel behavior3,4 and hindered their willingness to use EVs,given that charging in public spaces consumes time and increases the risk of contracting the virus.5 This implies that in the postpandemic era,in which individuals coexist with the virus,the interplay between the two important trends,namely vehicle electrification and mobility restrictions,can extensively affect people’s daily commuting by using EVs.

关键词： travel behavior charging

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Unraveling the incompatibility mechanism of ethylene carbonate-based electrolytes in sodium metal anodes

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Journal of Energy Chemistry 2024年第7期94卷 560-567页

作者： Daomin Qin Fangyuan Cheng Meilian Cao Feiyang yan Qian Wang Chun Fang Jiantao Han State Key Laboratory of Material Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan430074HubeiChina

Ethylene carbonate(EC)is widely used in lithium-ion batteries due to its optimal overall performance with satisfactory conductivity,relatively stable solid electrolyte interphase(SEI),and wide electrochemical *** is also the most widely used electrolyte solvent in sodium ion ***,compared to lithium metal,sodium metal(Na)shows higher activity and reacts violently with EC-based electrolyte(NaPF_(6)as solute),which leads to the failure of sodium metal batteries(SMBs).Herein,we reveal the electrochemical instability mechanism of EC on sodium metal battery,and find that the com-bination of EC and NaPF_(6) is electrically reduced in sodium metal anode during charging,resulting in the reduction of the first coulombic efficiency,and the continuous consumption of electrolyte leads to the cell *** address the above issues,an additive modified linear carbonate-based electrolyte is provided as a substitute for EC based ***,ethyl methyl carbonate(EMC)and dimethyl carbon-ate(DMC)as solvents and fluoroethylene carbonate(FEC)as SEI-forming additive have been identified as the optimal solvent for NaFP_(6)based electrolyte and used in Na_(4)Fe_(3)(po_(4))_(2)(P_(2)O_(7))/Na *** batter-ies exhibit excellent capacity retention rate of about 80%over 1000 cycles at a cut-off voltage of 4.3 V.

关键词： Na metal batteries Ethylene carbonate decomposition Na_(4)Fe_(3)(po_(4))_(2)(P_(2)O_(7))cathode Interface engineering Ethylene carbonate-free electrolyte

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基于博弈方法的三支冲突分析

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模糊系统与数学 2024年第2期38卷 1-13页

作者：于倩倩李小南杨彦坡西安电子科技大学数学与统计学院陕西西安710126

本文首先从事件的绝对重要度与相对重要度出发,定义了累积联盟度、累积中立度和累积冲突度以及联盟距离、中立距离和冲突距离并研究了它们之间的关系。随后构造了代理人采取三种策略时的收益函数,建立了基于博弈矩阵的三支冲突分析模型... 详细信息

本文首先从事件的绝对重要度与相对重要度出发,定义了累积联盟度、累积中立度和累积冲突度以及联盟距离、中立距离和冲突距离并研究了它们之间的关系。随后构造了代理人采取三种策略时的收益函数,建立了基于博弈矩阵的三支冲突分析模型,从而将三支决策和博弈方法相结合,给出了冲突局势的解决方案。

关键词：三支决策三支冲突分析模糊信息系统粗糙集

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Self-templating synthesis of biomass-based porous carbon nanotubes for energy storage and catalytic degradation applications

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Green Energy & Environment 2024年第3期9卷 584-595页

作者： Manman Xu Shiqi Fu Yukai Wen Wei Li Qiongfang Zhuo Haida Zhu Zhikeng Zheng Yuwen Chen Anqi Wang Kai yan Research Centre for Eco-Environmental Engineering School of Environment and Civil EngineeringDongguan University of TechnologyDongguan523808China School of Environmental Science and Engineering Sun Yat-sen UniversityGuangzhou510275China

Dwindling energy sources and a worsening environment are huge global problems,and biomass wastes are an under-exploited source of material for both energy and material ***,self-template decoction dregs of Ganoderma lucidum-derived porous carbon nanotubes(ST-DDLGCs)were synthesized via a facile and scalable strategy in response to these ***-DDLGCs exhibited a large surface area(1731.51 m^(2)g^(-1))and high pore volume(0.76 cm^(3)g^(-1)),due to the interlacing tubular structures of precursors and extra-hierarchical porous structures on tube *** the ST-DDLGC/PMS system,the degradation efficiency of capecitabine(CAP)reached~97.3%within 120 ***,ST-DDLGCs displayed high catalytic activity over a wide pH range of 3–9,and strong anti-interference to these typical and ubiquitous anions in wastewater and natural water bodies(i.e.,H_(2)po_(4)^(-),NO_(3)^(-),Cl^(-) and HCO_(3)^(-)),in which a ^(1)O_(2)-dominated oxidation was identified and non-radical mechanisms were ***,ST-DDLGC-based coin-type symmetrical supercapacitors exhibited outstanding electrochemical performance,with specific capacitances of up to 328.1 F g^(-1)at 0.5 A g^(-1),and cycling stability of up to 98.6%after 10,000 cycles at a current density of 2 A g^(-1).The superior properties of ST-DDLGCs could be attributed to the unique porous tubular structure,which facilitated mass transfer and presented numerous active *** results highlight ST-DDLGCs as a potential candidate for constructing inexpensive and advanced environmentally functional materials and energy storage devices.

关键词： Ganoderma lucidum residue porous carbon nanotubes Self-template method Wastewater treatment Supercapacitor electrode

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In-situ coupling construction of interface bridge to enhance electrochemical stability of all solid-state lithium metal batteries

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Journal of Energy Chemistry 2024年第2期89卷 18-26,I0003页

作者： Qianwei Zhang Rong yang Chao Li Lei Mao Bohai Wang Meng Luo Yinglin yan Yiming Zou Lisheng Zhong Yunhua Xu International Research Center for Composite and Intelligent Manufacturing Technology Institute of Chemical Power SourcesXi’an University of TechnologyXi’an 710048ShaanxiChina School of Materials Science and Engineering Xi’an University of TechnologyXi’an 710048ShaanxiChina School of Electrical Engineering Xi’an University of TechnologyXi’an 710048ShaanxiChina Yulin University Yulin 719000ShaanxiChina

polymer-based composite electrolytes composed of three-dimensional Li_(6.4)La_(3)Zr_(2)Al_(0.2)O_(12)(3D-LLZAO)have attracted increasing attention due to their continuous ion conduction and satisfactory mechanical ***,the organic/inorganic interface is incompatible,resulting in slow lithium-ion transport at the ***,the compatibility of organic/inorganic interface is an urgent problem to be *** by the concept of“gecko eaves”,polymer-based composite solid electrolytes with dense interface structures were *** bridging of organic/inorganic interfaces was established by introducing silane coupling agent(3-chloropropyl)trimethoxysilane(CTMS)into the PEO-3D-LLZAO(PL)*** in-situ coupling reaction improves the interface affinity,strengthens the organic/inorganic interaction,reduces the interface resistance,and thus achieves an efficient interface ion transport *** prepared PEO-3D-LLZAO-CTMS(PLC)electrolyte exhibits enhanced ionic conductivity of 6.04×10^(-4)S cm^(-1)and high ion migration number(0.61)at 60℃and broadens the electrochemical window(5.1 V).At the same time,the PLC electrolyte has good thermal stability and high mechanical ***,the Li Fe po_(4)|PLC|Li battery has excellent rate performance and cycling stability with a capacity decay rate of 2.2%after 100 cycles at 60℃and 0.1 *** advantages of PLC membranes indicate that this design approach is indeed practical,and the in-situ coupling method provides a new approach to address interface compatibility issues.

关键词： Organic/inorganic interphase Coupling effect Composite electrolyte Interface compatibility

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SUPERCONVERGENCE AND A poSTERIORI ERROR ESTIMATES FOR BOUNDARY CONTROL GOVERNED BY STOKES EQUATIONS

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Journal of Computational Mathematics 2006年第3期24卷 343-356页

作者： Hui-po Liu Ning-ning yan Institute of Systems Science Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing 100080 China

In this paper, the superconvergence results are derived for a class of boundary control problems governed by Stokes equations. We derive superconvergence results for both the control and the state approximation. Base ... 详细信息

关键词： Boundary control Finite element method Superconvergence A posteriori error estimates.

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Exceptional Performance of 3D Additive Manufactured NiFe Phosphite Oxyhydroxide Hollow Tubular Lattice Plastic Electrode for Large-Current-Density Water Oxidization

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 262-273页

作者： Ding, Liping Zhang, Lin Li, Gaoyuan Chen, Shuyan yan, Han Tu, Haibiao Su, Jianmin Li, Qi Tang, yanfeng Wang, yanqing Nantong Univ Sch Chem & Chem Engn Nantong 226007 Peoples R China

In this article, we report a 3D NiFe phosphite oxyhydroxide plastic electrode using high-resolution digital light processing (DLP) 3D-printing technology via induced chemical deposition method. The as-prepared 3D plastic electrode exhibits no template requirement, freedom design, low-cost, robust, anticorrosion, lightweight, and micro-nano porous characteristics. It can be drawn to the conclusion that highly oriented open-porous 3D geometry structure will be beneficial for improving surface catalytic active area, wetting performance, and reaction-diffusion dynamics of plastic electrodes for oxygen evolution reaction (OER) catalysis process. Density functional theory (DFT) calculation interprets the origin of high activity of NiFe(po3)O(OH) and demonstrates that the implantation of the -po3 can effectively bind the 3d orbital of Ni in NiFe(po3)O(OH), lead to the weak adsorption of intermediate, make electron more active to improve the conductivity, thereby lowing the transform free energy of *O to *OOH. The water oxidization performance of as-prepared 3D NiFe(po3)O(OH) hollow tubular (HT) lattice plastic electrode has almost reached the state-of-the-art level compared with the as-reported large-current-density catalysts or 3D additive manufactured plastic/metal-based electrodes, especially for high current OER electrodes. This work breaks through the bottleneck that plagues the performance improvement of low-cost high-current electrodes.

关键词： 3D plastic electrode 3D printing induced chemical deposition large-current-density water oxidization NiFe phosphite oxyhydroxide EFFICIENT ELECTROCATALYST OXYGEN

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超高效液相色谱-串联质谱法测定化妆品中36种兴奋剂

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日用化学工业（中英文） 2024年第3期54卷 360-368页

作者：徐炜邹坡李长于杨铭鹿燕李慧良杭州宜格化妆品有限公司浙江杭州310000 浙江方圆检测集团股份有限公司浙江杭州310000

利用超高效液相色谱-串联质谱仪(UPLC-MS/MS),建立了一种同时测定化妆品中蛋白同化制剂、β2激动剂、糖皮质激素、刺激剂、大麻酚类等36种兴奋剂的检测方法。化妆品样品经甲醇超声提取后,以0.1%乙酸水溶液和甲醇-乙腈混合溶液(体积比1... 详细信息

利用超高效液相色谱-串联质谱仪(UPLC-MS/MS),建立了一种同时测定化妆品中蛋白同化制剂、β2激动剂、糖皮质激素、刺激剂、大麻酚类等36种兴奋剂的检测方法。化妆品样品经甲醇超声提取后,以0.1%乙酸水溶液和甲醇-乙腈混合溶液(体积比1∶9)作为流动相,使用Waters ACQUITY UPLC BEH C18色谱柱(3.0 mm×150 mm,1.7μm)进行梯度分离。目标物在电喷雾正负离子模式下,以多反应监测(MRM)方式进行测定,用外标法定量。结果表明,在1.0~20 ng/mL的质量浓度范围内,36种兴奋剂组分的线性关系良好(r>0.995),检出限为1.0~3.0μg/kg,定量限为3.3~9.9μg/kg。3种基质样品在低、中、高3个加标水平下的平均回收率为80.6%~115.3%,相对标准偏差为0.5%~12.9%(n=5)。该方法前处理操作简便,快速,灵敏度高,结果准确,适用于常见化妆品中多类兴奋剂组分的快速检测。

关键词：超高效液相色谱-串联质谱法兴奋剂化妆品

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Glycerol solutions of highly concentrated biomineral counter-ions towards water-responsive mineralization: Demonstration on bacterial cellulose and its application in hard tissue repair

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Nano Research 2024年第3期17卷 2154-2163页

作者： Yunfei Zhao Xiaohao Liu Zhi Zhou Chaobo Feng Nan Luo Jiajun yan Shuo Tan yang Lu Feng Chen Bing-Qiang Lu Shisheng He Department of Orthopedic Spinal Pain Research InstituteShanghai Tenth People’s HospitalSchool of MedicineTongji UniversityShanghai 200072China Department of Preventive Dentistry Shanghai Ninth People’s HospitalShanghai Jiao Tong University School of MedicineCollege of StomatologyShanghai Jiao Tong UniversityNational Center for StomatologyNational Clinical Research Center for Oral DiseasesShanghai Key Laboratory of StomatologyShanghai Research Institute of StomatologyShanghai 200011China

Mineralization has found widespread use in the fabrication of composite biomaterials for hard tissue *** current mineralization processes are mainly carried out in neutral aqueous solutions of biomineral counter-ions(a pair of cation and anion that form the corresponding minerals at certain conditions),which are stable only at very low *** typically results in inefficient mineralization and weak control over biomineral ***,we find that,in the organic solvent glycerol,a variety of biomineral counter-ions(e.g.,Ca/po_(4),Ca/CO_(3),Ca/SO_(4),Mg/po_(4),or Fe/OH)corresponding to distinct biominerals at significantly high concentrations(up to hundreds-fold greater than those of simulated body fluid(SBF))are able to form translucent and stable solutions(mineralizing solution of highly concentrated counter-ions(MSCIs)),and mineralization can be triggered upon them with external solvents(e.g.,water or ethanol).Furthermore,with pristine bacterial cellulose(BC)membrane as a model,we demonstrate an effective and controllable mineralization performance of MSCIs on organic *** approach not only forms the homogeneous biominerals on the BC fibers and in the interspaces,but also provides regulations over mineralization rate,mineral content,phase,and *** resulting mineralized BC membranes(MBCs)exhibit high cytocompatibility and favor the proliferation of rat bone marrow mesenchymal stem cells(rBMSC).Following this,we prepare a mineralized bone suture(MBS)from MBC for non-weight bearing bone fixation,which then is tested on a rabbit median sternotomy *** shows firm fixation of the rabbit sternum without causing discernible toxicity or inflammatory *** study,by extending the mineralization to the organic solution system of highly concentrated counter-ions,develops a promising strategy to design and build targeted mineral-based composites.

关键词： biomineralization organic solvent bacterial cellulose(BC) hard tissue repair

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