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Quantitative lithium substitution of carboxyl hydrogens in polyacrylic acid binder enables robust SiO electrodes with durable lithium storage stability

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Journal of Energy Chemistry 2024年第10期97卷 352-360,I0007页

作者： Weihua Wang Wenyi Li Siyi Jing Huiping Yang Huiqun Wang Ling Huang Yuxiang Mao Xikun Pang Yudai Huang Li Zhang state {1. laboratory of Physical Chemistry of solid Surfaces Department of Chemical and Biochemical EngineeringCollege of Chemistry and Chemical EngineeringCollaborative Innovation Centre of Chemistry for Energy Materials(iChEM)Xiamen UniversityXiamen 361005FujianChina state {1. laboratory of Chemistry and Utilization of Carbon-Based Energy Resources College of ChemistryXinjiang UniversityUrumqi 830017XinjiangChina

The design of advanced binders plays a critical role in stabilizing the cycling performance of large-volume-effect silicon monoxide(SiO)*** the classic polyacrylic acid(PAA)binder,the self-association of-COOH groups in PAA leads to the formation of intramolecular and intermolecular hydrogen bonds,greatly weakening the bonding force of the binder to SiO ***,strengthening the binder-material interaction from the perspective of binder molecular regulation poses a significant ***,a modified PAA-Li_(x)(0.25≤x≤1.binder with prominent mechanical properties and adhesion strength is specifically synthesized for SiO anodes by quantitatively substituting the carboxylic hydrogen with *** appropriate lithium substitution(x=0.25)not only effectively increases the number of hydrogen bonds between the PAA binder and SiO surface owing to charge repulsion effect between ions,but also guarantees moderate entanglement between PAA-Li_x molecular chains through the ion-dipole *** such,the PAA-Li_(0.25)/SiO electrode exhibits exceptional mechanical properties and the lowest volume change,as well as the optimum cycling(1.37.3 mA h g^(-1.after 1.0cycles at 0.1.C)and rate performance(1.00.6 mA h g^(-1.at 1.C),significantly outperforming the electrode using pristine PAA *** work paves the way for quantitative regulation of binders at the molecular level.

关键词： Polyacrylic acid binder SiO anode Quantitative lithium substitution Charge repulsion effect Adhesion strength

Reasonable design a high-entropy garnet-type solid electrolyte for all-solid-state lithium batteries

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Journal of Energy Chemistry 2024年第9期96卷 414-423页

作者： Shiyu Yu Yandi Li Jiaxin Luo Daming Chen Liang Yang Yaqing Wei De Li Yuanxun Li Yong Chen state {1. laboratory of Marine Resource Utilization in South China Sea School of Materials Science and EngineeringHainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti ResourcesHainan UniversityHaikou 570228HainanChina state {1. laboratory of Electronic Thin Films1.d Integrated Devices University of Electronic Science and Technology of ChinaChengdu 610054SichuanChina Guangdong key {1. for Hydrogen Energy Technologies School of Materials Science and Hydrogen EnergyFoshan UniversityFoshan 528000GuangdongChina

Traditional garnet solid electrolyte(Li_(7)La_(3)Zr_(2)O_(1.))suffers from low room temperature ionic conductivity,poor air stability,high sintering temperature and energy *** the development prospects of high-entropy materials with high structural disorder and strong component controllability in the field of electrochemical energy storage,herein,a novel high-entropy garnet-type oxide solid electrolyte,Li_(5.75)Ga_(0.25)La_(3)Zr_(0.5)Ti_(0.5)Sn_(0.5)Nb_(0.5)O_(1.)(LGLZTSNO)was constructed by partially replacing the Li and Zr sites in Li_(7)La_(3)Zr_(2)O_(1.)with Ga and Ti/Sn/Nb elements,*** experimental and density functional theory(DFT)calculation results show that the high-entropy LGLZTSNO electrolyte has preferable room temperature ion conductivity,air stability,interface contact performance with lithium anode,and the ability to suppress lithium *** to the improvement of electrolyte performance,the critical current density of Li/Ag@LGLZTSNO/Li symmetric cell was increased from 0.42 to 1.57 mA cm^(−2),and the interface area specific impedance(IASR)was reduced from 765.2 to 42.3Ωcm^(2).Meanwhile,the Li/Ag@LGLZTSNO/LFP full cell also exhibits excellent rate performance and cycling performance(1.8 mA h g^(−1.at 0.1.C and 1.4 mA h g^(−1.at 0.5 C,capacity retention up to 84.8%after 1.0 cycles at 0.1.C),showing the application prospects of high-entropy LGLZTSNO solid electrolyte in high-performance all solid state lithium batteries.

关键词： Garnet solid electrolyte Dual-site substitution High-entropy all solid-{1. lithium batteries(ASSLBs)

High-rate lithium-ion battery performance of a ternary sea urchin-shaped CoNiO_(2)@NiP_(6)Mo_(1.)/CNTs composites

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Journal of Energy Chemistry 2024年第9期96卷 516-525页

作者： Li-ping Cui Shuang Sun Kai Yu Shu Zhang Mei-lin Wang Jia-jia Chen Bai-bin Zhou key {1. for Photonic and Electronic Bandgap Materials Ministry of EducationSchool of Chemistry and Chemical EngineeringHarbin Normal UniversityHarbin 150025HeilongjiangChina state {1. laboratory of Physical Chemistry of solid Surfaces Department of ChemistryCollege of Chemistry and Chemical EngineeringCollaborative Innovation Centre of Chemistry for Energy MaterialsXiamen UniversityXiamen 361005FujianChina

Bimetallic oxides are attractive anode materials for lithium-ion batteries(LIBs)due to their large theoretical ***,the low conductivity,short cycle life,and poor rate capability are the bottlenecks for their further *** overcome above issues,the basket-like polymolybdate(NiP_(6)Mo_(1.))and carbon nanotubes(CNTs)were uniformly embedded on the urchin-shaped CoNiO_(2)nanospheres to yield a ternary composites CoNiO_(2)@NiP_(6)Mo_(1.)/CNTs via electrostatic *** multi-level morphology of urchin spinules accelerates the diffusion rate of Li^(+);CNT improves the conductivity and enhances cycle stability of the material;and heteropoly acid contributes more redox activity ***,CoNiO_(2)@NiP_(6)Mo_(1.)/CNTs as an anode of LIBs exhibits a high initial capacity(1.96.7 mA h g^(−1.at 0.1.A g^(−1.),long-term cycling stability(750.2 mA h g^(−1.after 300 cycles),and rate performance(450.3 mA h g^(−1.at 2 A g^(−1.),which are superior to reported metallic oxides anode of *** density functional theory(DFT)and kinetic mechanism suggest that CoNiO_(2)@NiP_(6)Mo_(1.)/CNTs delivers an outstanding pseudocapacitance and rapid Li^(+)diffusion behaviors,which is due to the rich surface area of the urchin-like CoNiO_(2)with the uniform embeddedness of NiP_(6)Mo_(1.)and *** study provides a new idea for optimizing the performance of bimetallic oxides and developing high-rate lithium-ion battery composites.

关键词： Bi-metal oxides Transition metal oxides Polyoxometalates Nanocomposite LIBs

Study on the tribological properties of metal rolling bearing under lubrication with diketone lubricants

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Science China(Technological Sciences) 2024年第7期67卷 2003-2017页

作者： DU ShaoNan ZHANG ChenHui LUO Zhi state {1. laboratory of Tribology in Advanced Equipment Tsinghua UniversityBeijing 100084China Beijing National laboratory of Molecular Sciences CAS Key Laboratory of Engineering PlasticsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China

In this article, 1.(4-ethylphenyl)-nonane-1.3-dione(0206) was prepared by Claisen condensation. By mixing 0206, chelate, and base oil in a ratio of 3.2:4.8:2, a diketone lubricant(PAO=1.(20%)) that can achieve superlubricity was prepared and applied to bearing lubrication experiments. The experimental results show that when the bearing was lubricated by base oil, the friction coefficient(COF) and temperature rise decreased with the decrease of the viscosity of PAO. When PAO=1.(20%) was used as the lubricant, the COF of the bearing was the lowest(0.001., and the wear morphology was comparable to that of the bearing lubricated with commercial lubricant. Compared with the base oil with the same viscosity, it is found that the COF and temperature rise of the bearing lubricated by PAO=1.(20%) were lower under any experimental conditions. And when the amount of lubricant added was 1. μL, the COF of the bearing lubricated by PAO=1.(20%) reached a very low value(0.0004).Bearing ball surface analysis identified the formation of diketone adsorption films. Combined with the previous PAO=1.(20%)superlubricity mechanism, it was considered that the occurrence of tribochemical reaction and the bearing effect of chelates were the main reasons for the existence of ultra-low friction coefficient and low wear. In addition, when there were polar molecules in the lubricant, they were adsorbed on the metal surface through tribochemical reactions, resulting in many irregular pits on the surface.

关键词： superlubricity diketone chelate tribochemical recations bearing lubrication

Boost the Utilization of Dense FeN_(4) Sites for High-Performance Proton Exchange Membrane Fuel Cells

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Energy & Environmental Materials 2024年第3期7卷 398-405页

作者： Yanrong Li Shuhu Yin Long Chen Xiaoyang Cheng Chongtai Wang Yanxia Jiang Shigang Sun state {1. laboratory of Physical Chemistry of solid Surfaces Engineering Research Center of Electrochemical Technologies of Ministry of EducationCollege of Chemistry and Chemical Engineering and Discipline of Intelligent Instrument and EquipmentXiamen UniversityXiamen 361005China College of Chemistry and Chemical Engineering Key Laboratory of Electrochemical Energy Storage and Energy Conversion of Hainan ProvinceHainan Normal UniversityHaikou 571158China

Iron-nitrogen-carbon(Fe-N-C)catalysts for the oxygen reduction reaction(ORR)in proton exchange membrane fuel cells(PEMFCs)have seriously been hindered by their poor ORR performance of Fe-N-C due to the low active site density(SD)and site ***,we reported a melamine-assisted vapor deposition approach to overcome these *** melamine not only compensates for the loss of nitrogen caused by high-temperature pyrolysis but also effectively etches the carbon substrate,increasing the external surface area and mesoporous porosity of the carbon *** can provide more useful area for subsequent vapor deposition on active *** prepared 0.20Mela-FeNC catalyst shows a fourfold higher SD value and site utilization than the FeNC without the treatment of *** a result,0.20Mela-FeNC catalyst exhibits a high ORR activity with a half-wave potential(E_(1.2))of 0.861.V and 1.-fold higher ORR mass activity than the FeNC in acidic *** the cathode in a H_(2)-O_(2)PEMFCs,0.20Mela-FeNC catalyst demonstrates a high peak power density of 1.30 W cm^(-2),outstripping most of the reported Fe-N-C *** developed melamine-assisted vapor deposition approach for boosting the SD and utilization of Fe-N-C catalysts offers a new insight into high-performance ORR electrocatalysts.

关键词： fuel cells melamine oxygen reduction reaction site density utilization

Mechanical property and thermal shock behavior of tungsten-yttria-stabilized zirconia cermet fabricated by spark plasma sintering

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Tungsten 2024年第1期6卷 134-140页

作者： Lin-Chao Zhang Ke Jing Rui Liu Zhuo-Ming Xie Jun-Feng Yang Gang Li Xian-Ping Wang Xue-Bang Wu Qian-Feng Fang Chang-Song Liu key {1. of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Science and Technology on Reactor Fuel and Materials laboratory Nuclear Power Institute of ChinaChengdu 610041China

The cermet fuels have been considered as a potential key component for the nuclear thermal propulsion,and the homogeneity of the fuel particles in the metal matrix plays a crucial role in stabilizing the structure at extremely high *** this work,liquid paraffin was used as additive to improve the distribution of yttria-stabilized zirconia(YSZ,an appropriate surrogate for UO_(2) fuel)microspheres in the tungsten(W)matrix,and the W-YSZ cermet wafers(volume ratio 1.1.with a relative density of 97.6%were fabricated by spark plasma sintering with a specifically designed *** effects of the paraffin dosage(0-5 wt.%)on the homogeneity,microstructure,mechanical properties,and the thermal conductivity of W-YSZ cermet were *** W-YSZ sample with 2 wt.%paraffin shows the highest homogeneity and exhibits the best comprehensive properties,including the ultimate tensile strength of 1.2.2 MPa at 600℃,the bending strength of455 MPa and thermal conductivity of 50 W·m^(-1.·K^(-1.at room ***,the cermet could keep structurally sound after thermal shocked at a heat load of 20 MW·m^(-2).These results would be helpful for the design and optimization of the cermet fuels in the nuclear thermal propulsion.

关键词： Nuclear thermal propulsion Tungsten Cermet Liquid paraffin Thermal shock

A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

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Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei Lei Xiao-Yang Wang Xiao-Lin Li Xiang-Yan Li Yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu key {1. of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1.2 1.1.1. loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 1.8 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

Hydration lubrication modulated by water structure at TiO2–aqueous interfaces

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Friction 2024年第4期12卷 591-605页

作者： Pingsu MA Yuan LIU Ke HAN Yu TIAN Liran MA state {1. laboratory of Tribology in Advanced Equipment Department of Mechanical EngineeringTsinghua UniversityBeijing 100084China

The nature of solid-liquid interfaces is of great significance in *** advances have been made in {1. based on hydration ***,a detailed molecular-level understanding is still ***,we investigated water molecule behaviors at the TiO2-aqueous interfaces by the sum-frequency generation vibrational spectroscopy(SFG-VS)and atomic force microscope(AFM)to elucidate the fundamental role of solid-liquid interfaces in *** contributions of water structures and hydration effects were revealed,where water structures played the dominant role in {1. for TiO2 surfaces of varying hydrophilicity,while hydration effects dominated with the increasing of ion *** {1. is observed on the initial TiO2 surfaces with strongly H-bonded water molecules compared to the hydrophilic TiO2 surfaces with more disordered *** stable ordered water arrangement with strong hydrogen bonds and the shear plane occurring between the ordered water layer and subsequent water layer may play a significant role in achieving lower *** adsorbed hydrated molecules with the increasing ionic concentration perturb ordered water but lead to the enhancement of hydration effects,which is the main reason for the improved {1. for both *** work provides more insights into the detailed molecular-level understanding of the mechanism of hydration {1..

关键词： hydration lubrication interfacial water structures hydration effects titanium dioxide(TiO2)

A new 3D plastoelastohydrodynamic lubrication model for rough surfaces

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Friction 2024年第6期12卷 1176-1193页

作者： Shengyu YOU Jinyuan TANG Qiang WANG state {1. laboratory of Precision Manufacturing for Extreme Service Performance Central South UniversityChangsha 410083China

Plastoelastohydrodynamic lubrication of rough surfaces(R-PEHL)is a cutting-edge area of research in interface fluid-structure coupling *** existing R-PEHL model calculates the elastic-plastic deformation of rough surface by the Love equation in a semi-infinite space smooth surface,which deviates from the actual ***,it is an innovative work to study the exact solution of elastic-plastic deformation of rough surface and its influence on the solution results of R-PEHL *** this paper,a new contact calculation model of plastoelastohydrodynamic lubrication(PEHL)with three-dimensional(3D)rough surface is proposed by integrating numerical method of EHL and finite element *** new model eliminates an original error introduced by the assumption of semi-infinite space in contact calculation,providing wide applicability and high *** the given rough surfaces and working conditions,the study reveals that:(1.the oil film pressure calculated by the new model is lower than that of the smooth surface in semi-infinite space by 200–800 MPa;(2)the Mises stress of the new model is 2.5%–26.6%higher than that of the smooth surface in semi-infinite space;(3)compared with the semi-infinite space assumption,the rough surface plastic deformation of the new model is increased by 71.–1.3%,and the local plastic deformation singularity may appear under the semi-infinite space assumption;(4)the plastic deformation caused by the first contact cycle on the rough surface of the new model accounts for 66.7%–92.9%of the total plastic deformation,and the plastic deformation of the semi-infinite space accounts for 50%–83.3%.This study resolves the contradiction between the smooth surface assumption and the rough surface in the existing R-PEHL model,establishing a solid logic foundation for the accurate solution of R-PEHL model.

关键词： rough surface plastoelastohydrodynamic lubrication(PEHL) asperity plastic deformation semi-infinite space