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Pr doped single-crystal LiNi_(0.5)Mn_(0.3)Co_(0.2)O_(2)cathode enables high rate capability and cycle stability for lithium ion batteries

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Journal of Materiomics 2023年第1期9卷 82-89页

作者： Xiaopei Zhu Han Yu Lina Cheng Feifei Xu zilu wang Li-Zhen Fan Key Laboratory of New Energy Materials and Technologies Institute of Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing100083China Tianjin Guoan Mengguli New Materials Science&Technology Limit Corporation Tianjin301811China Beijing Mengguli New Materials Science&Technology Co. LtdBeijing102200China

The massive application of single crystal(SC)ternary cathode material LiNi_(1-x-y)Mn_(x)Co_(y)O_(2)is largely restricted by the unsatisfactory rate capability which is caused by the sluggish Li+diffusion and structural ***,Pr^(3+),a large radius ion is introduced to single-crystal LiNi_(0.5)Mn_(0.3)Co_(0.2)O_(2)to enhance Li^(+)conductivity and structural *** 0.4%Pr doping,the Li(Ni_(0.5)Mn_(0.3)Co_(0.2))_(0.996)Pr_(0.004)O_(2)cathode displays a capacity retention of 79.72%at 10 C,and a 98.17%capacity retention after 50 cycles at 25°C and 96.3%capacity retention after 50 cycles at 55°C within a 3.0–4.5 V voltage *** impedance spectroscopy confirms that the Pr doping can effectively lower the charge-transfer resistance and facilitate the transportation of Li^(+)on the surface of LiNi_(0.5)Mn_(0.3)Co_(0.2)O_(2).The Direct current internal resistance result implies that the structure of the Pr-doped cathode particles is more stable during *** addition,differential scanning calorimetry measurements measurement combined with in situ X-ray diffraction confirms the thermo-stabilization effect of the Pr dopant.

关键词： Single-crystal cathode material Pr doping Rate capability Safety Lithium-ion battery

A Novel Multiscale Approach on Defective Surface Simulation

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A Novel Multiscale Approach on Defective Surface Simulation

Mo-based perpendicularly magnetized thin films with low damping for fast and low-power consumption magnetic memory

2012年理论与高性能计算化学国际会议

作者： zilu wang Jinlan wang Southeast University

Adsorption of carbon atom on defective Ni（111） surface is studied by a novel multiscale method taking atomic stress as a key to link different length scales in ab initio and empirical simulations. Binding energy distribution is plotted on various surfaces with dislocations or grain boundaries, showing almost 1 eV promotion by the presence of elastic stress field. The results combined with carbon diffusion process give an explanation to the drawback of polycrystalline substrate as catalyst in graphene CVD synthesis.

关键词： Multiscale simulation atomic stress dislocation

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Science China(Physics,Mechanics & Astronomy) 2022年第8期65卷 129-139页

作者： Houyi Cheng Boyu Zhang Yong Xu Shiyang Lu Yuxuan Yao Rui Xiao Kaihua Cao Yongshan Liu zilu wang Renyou Xu Danrong Xiong Yan wang Helin Ma Sylvain Eimer Chao Zhao Weisheng Zhao Fert Beijing Institute Ministry of Industry and Information Technology Key Laboratory of SpintronicsSchool of Integrated Circuit Science and EngineeringBeihang UniversityBeijing100191China Hefei Innovation Research Institute Anhui High Reliability Chips Engineering LaboratoryBeihang UniversityHefei230013China Beihang-Geortek Joint Microelectronics Institute Qingdao Research InstituteBeihang UniversityQingdao266000China Beijing Superstring Academy of Memory Technology Beijing100176China

Perpendicular magnetic anisotropy-based magnetic tunnel junctions(p-MTJs) with low Gilbert damping constant(α) are of particular interest for fast and low-power consumption magnetic random-access memory(MRAM). However, obtaining a faster switching speed and lower power consumption is still a big challenge. Herein, we report a Mo-based perpendicular double free layer structure with a low Gilbert damping constant of 0.02 relative to W-based films, as measured by time-resolved magnetooptical Kerr effect equipment. To show the influence of different film structures on the Gilbert damping constant, we measured the Mo-based single free layer. Thereafter, we deposited the full stacks with the Mo-based double free layer and obtained a high tunneling magnetoresistance of 136.3% and high thermal stability. The results of high-resolution transmission electron microscopy(HR-TEM) and energy-dispersive X-ray spectroscopy(EDS) showed that the Mo-based films had better crystallinity,sharper interfaces, and weaker diffusion than the W-based films and thus produced a weaker external contribution of the Gilbert damping constant. As a result of the weak spin-orbit coupling in the Mo-based structure, the intrinsic contribution of the Gilbert damping constant was also weak, thereby leading to the small Gilbert damping constant of the Mo-based stacks. In addition, the macro-spin simulation results demonstrated that the magnetization switching by the spin transfer torque of the Mo-based MTJs was faster than that of the W-based MTJs. These findings help to understand the mechanism behind the good performance of Mo-based p-MTJ films and show the great promise of these structures in low-power consumption MRAM or other spintronic devices.

关键词： CoFeB/MgO Gilbert damping constant perpendicular magnetic anisotropy fast and low-power consumption memory magnetic tunnel junctions

Flat band in hole-doped transition metal dichalcogenide observed by angle-resolved photoemission spectroscopy

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Chinese Physics B 2023年第6期32卷 90-95页

作者：王子禄董皓宇周伟昌程志海王善才 Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials&Micro-nano Devices Renmin University of ChinaBeijing 100872China Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education) Renmin University of ChinaBeijing 100872China School of Physics and Electronics Key Laboratory of Low-dimensional Quantum Structures and Quantum Control of Ministry of EducationKey Laboratory for Matter Microstructure and Function of Hunan ProvinceSynergetic Innovation Center for Quantum Effects and ApplicationHunan Normal UniversityChangsha 410081China

Layered transition metal dichalcogenides(TMDCs)gained widespread attention because of their electron-correlationrelated physics,such as charge density wave(CDW),superconductivity,*** this paper,we report the high-resolution angle-resolved photoemission spectroscopy(ARPES)studies on the electronic structure of Ti-doped 1T-Ti_(x)Ta_(1-x)S_(2) with different doping *** observe a flat band that originates from the formation of the star of David super-cell at the x=5%sample at the low *** the increasing Ti doping levels,the flat band vanishes in the x=8%sample due to the extra hole *** also find the band shift and variation of the CDW gap caused by the ***,the band folding positions and the CDW vector g_(CDW)*** ARPES results suggest that the localized flat band and the correlation effect in the 1T-TMDCs could be tuned by changing the filling factor through the doping electron or hole *** Ti-doped 1T-Ti_(x)Ta_(1-x)S_(2) provides a platform to fine-tune the electronic structure evolution and a new insight into the strongly correlated physics in the TMDC materials.

关键词： transition metal dichalcogenides charge density wave electronic structure angle-resolved photoemission spectroscopy(ARPES)

Activating inert basal planes of MoS2 for hydrogen evolution reaction through the formation of different intrinsic defects

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Activating inert basal planes of MoS2 for hydrogen evolution...

单轴应变对石墨烯掺杂硼、氮、铝、硅、磷的影响与调控

中国化学会第30届学术年会-第四十分会：纳米体系理论与模拟

作者： Yixin Ouyang Chongyi Ling Qian Chen zilu wang Li Shi Jinlan wang Department of Physics Southeast University

Nanoscale molybdenum disulphide(MoS) has attracted ever-growing interest as one of the most promising non-precious catalysts for hydrogen evolution reaction(HER). However, the active sites of pristine MoS are located at the edges, leaving large area of basal planes useless. Here, we systematically evaluate the capabilities of 16 kinds of structural defects including point defects(PDs) and grain boundaries(GBs) to activate the basal plane of MoS monolayer. Our first-principle calculations show that six types of defects(i.e., V, V, Mo PDs, 4|8a, S bridge and Mo-Mo bond GBs) can greatly improve the HER performance of the in-plane domains of MoS. More importantly, Vs and Mo PDs, S bridge and 4|8a GBs exhibit outstanding activity in both Heyrovsky and Tafel reactions as well. Moreover, the different HER activities of defects are well understood by an amendatory band-center model, which is applicable to a broad class of systems with localized defect states. Our study provides a comprehensive picture on the defect-engineered HER activities of MoS monolayer and opens a new window for optimizing the HER activity of two-dimensional dichalcogenides for future hydrogen utilization.

关键词： Molybdenum Disulphide Hydrogen Evolution Reaction Defect and Density Functional Theory

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化学学报 2014年第12期72卷 1233-1237页

作者：吴其胜王子路王金兰东南大学物理系南京211189

掺杂石墨烯因对石墨烯的性质有良好的修饰作用而备受关注.掺杂石墨烯的实验合成一直都是研究热点,但有一个普遍的难题,就是掺杂困难,掺杂浓度不高.针对这一难题,我们提出了通过对石墨烯施加单轴应变来降低掺杂过程反应形成能,从而实现... 详细信息

掺杂石墨烯因对石墨烯的性质有良好的修饰作用而备受关注.掺杂石墨烯的实验合成一直都是研究热点,但有一个普遍的难题,就是掺杂困难,掺杂浓度不高.针对这一难题,我们提出了通过对石墨烯施加单轴应变来降低掺杂过程反应形成能,从而实现石墨烯的有效可控掺杂的可能性.我们的第一性原理计算结果表明,在施加应变时,拉伸应变有利于硼掺杂,而压缩应变使氮掺杂更容易,对于铝、硅、磷,不管是拉伸还是压缩均可以使掺杂更容易.此外,我们还进一步揭示了单轴应变对掺杂石墨烯的电子结构及磁性质的影响规律.

关键词：石墨烯掺杂单轴应变第一性原理计算电子结构磁性

长三角城市群农业全要素生产率时空演化特征分析

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江苏农业科学 2023年第8期51卷 255-260页

作者：王紫露张玮杨丽浙江省科技信息研究院(智江南) 浙江杭州310006 浙江省科技项目管理服务中心浙江杭州310006 浙江工商大学浙江杭州310018

农业全要素生产率是现代农业经济增长的重要体现,长三角区域作为我国重要的农业生产区域之一,探讨长三角地区农业全要素生产率及其时空演变,对于实现长三角地区农业经济高质量发展具有重要意义。选取长三角城市群26个城市2013-2019年的... 详细信息

农业全要素生产率是现代农业经济增长的重要体现,长三角区域作为我国重要的农业生产区域之一,探讨长三角地区农业全要素生产率及其时空演变,对于实现长三角地区农业经济高质量发展具有重要意义。选取长三角城市群26个城市2013-2019年的面板数据为样本,基于DEA-Malmquist模型测算分解其农业全要素生产率,并利用ArcGIS软件进行空间可视化分析,结果表明,2013-2019年长三角城市群26个城市农业全要素生产率均值为1.01,总体来看,长三角城市群农业生产效率呈上升趋势。其中,农业技术进步指数对农业生产效率指数的贡献较大。从城市个体来看,长三角城市群26个城市间农业生产综合效率及纯技术效率、规模效率空间差异较大。分省域来看,浙江省各城市农业生产效率提高较快,江苏省多数城市农业生产效率总体稳定且略有提升,安徽省多数城市和上海市的农业生产效率稳定中略有下降。进而提出长三角地区农业高质量发展应着力于提高农业基础研发、核心技术攻关、转变农业发展方式等建议。

关键词：农业全要素生产率 DEA-Malmquist 长三角城市群

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拟焦沙模拟低含沙量异重流运动初步分析

水科学进展 2018年第6期29卷 858-864页

作者：李涛邹健张俊华王子路马怀宝黄河水利委员会黄河水利科学研究院黄河小浪底研究中心河南郑州450003 沧州水利勘测设计院河北沧州061000

低含沙量异重流带来大量细颗粒浑水,由于颗粒沉速极小,在山区、高原地区的引调水、水环境、水处理等方面带来难以估量的困难,引起了社会和设计部门重视。以金沙江支流牛栏江上德泽水库回水变动区上下游河段为原型,利用概化水槽试验研究... 详细信息

低含沙量异重流带来大量细颗粒浑水,由于颗粒沉速极小,在山区、高原地区的引调水、水环境、水处理等方面带来难以估量的困难,引起了社会和设计部门重视。以金沙江支流牛栏江上德泽水库回水变动区上下游河段为原型,利用概化水槽试验研究拟焦沙模拟低含沙量异重流形成与运动,探究低含沙浑水异重流运行时头部流速及含沙量沿程变化特征。结果表明:头部流速及含沙量沿程逐渐减小;相同流量不同含沙量所形成的中层、底层异重流头部流速,含沙量越大,同一位置头部流速越大;相同流量和含沙量所形成的表层、中层、底层异重流头部流速,表层异重流头部流速最大,底层异重流次之,中层异重流最小。

关键词：浑水异重流低含沙量拟焦沙头部运动水槽试验

不同含沙率浑水膜孔灌三维Green-Ampt入渗模型

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排灌机械工程学报 2019年第4期37卷 352-357页

作者：陈琳费良军金世杰王子路钟韵西安理工大学水资源研究所陕西西安710048 黄河水利科学研究院河南郑州450003

通过室内浑水膜孔灌入渗试验,基于三维Green-Ampt模型建立相关的物理模型,研究浑水含沙率对浑水膜孔灌自由入渗的影响.将浑水泥沙对水分入渗的影响概化为水土界面沉降层的减渗作用,以清水膜孔灌为基础,得到不同含沙率下水土界面沉积层... 详细信息

通过室内浑水膜孔灌入渗试验,基于三维Green-Ampt模型建立相关的物理模型,研究浑水含沙率对浑水膜孔灌自由入渗的影响.将浑水泥沙对水分入渗的影响概化为水土界面沉降层的减渗作用,以清水膜孔灌为基础,得到不同含沙率下水土界面沉积层减渗作用随时间的变化规律.研究结果表明,沉淀层减渗作用随着浑水含沙率的增大而增大,含沙率越高,减渗作用越明显,同一含沙率浑水减渗作用与时间具有较好的幂函数关系,该减渗作用力最大值出现在土壤水分入渗初期,前30 min减渗作用力明显较大,30 min后减渗作用力变化趋势逐渐减小,100min后基本趋于稳定状态.该研究为后续浑水膜孔灌自由入渗研究奠定了基础,而且在灌溉理论发展和实际应用方面具有重要的科学价值.

关键词：浑水膜孔灌三维Green-Ampt入渗模型浑水含沙率土壤水吸力减渗作用