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Dual-Functional Lithiophilic/Sulfiphilic Binary-Metal Selenide Quantum Dots Toward High-Performance Li-S Full Batteries

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Nano-Micro Letters 2023年第5期15卷 169-186页

作者： Youzhang Huang Liang Lin Yinggan Zhang Lie Liu Baisheng Sa Jie Lin Laisen Wang Dong-Liang Peng Qingshui Xie State Key Lab for Physical Chemistry of Solid Surfaces Fujian Key Laboratory of Surface and Interface Engineering for High Performance MaterialsCollege of MaterialsXiamen UniversityXiamen 361005People’s Republic of China Shenzhen Research Institute of Xiamen University Shenzhen 518000People’s Republic of China College of Materials Science and Engineering Multiscale Computational Materials FacilityFuzhou UniversityFuzhou 350100People’s Republic of China

The commercial viability of lithium-sulfur batteries is still challenged by the notorious lithium polysulfides(Li PSs)shuttle effect on the sulfur cathode and uncontrollable Li dendrites growth on the Li anode.Herein,a bi-service host with Co-Fe binary-metal selenide quantum dots embedded in three-dimensional inverse opal structured nitrogen-doped carbon skeleton(3DIO FCSe-QDs@NC)is elaborately designed for both sulfur cathode and Li metal anode.The highly dispersed FCSe-QDs with superb adsorptive-catalytic properties can effectively immobilize the soluble Li PSs and improve diffusion-conversion kinetics to mitigate the polysulfide-shutting behaviors.Simultaneously,the 3D-ordered porous networks integrated with abundant lithophilic sites can accomplish uniform Li deposition and homogeneous Li-ion flux for suppressing the growth of dendrites.Taking advantage of these merits,the assembled Li-S full batteries with 3DIO FCSe-QDs@NC host exhibit excellent rate performance and stable cycling ability(a low decay rate of 0.014%over 2,000 cycles at 2C).Remarkably,a promising areal capacity of 8.41 mAh cm^(-2)can be achieved at the sulfur loading up to 8.50 mg cm^(-2)with an ultra-low electrolyte/sulfur ratio of 4.1μL mg^(-1).This work paves the bi-serve host design from systematic experimental and theoretical analysis,which provides a viable avenue to solve the challenges of both sulfur and Li electrodes for practical Li-S full batteries.

关键词： Dual-functional host Fe_(2)CoSe_(4)quantum dots Shuttle effect Dendrite-free Li anode Li-S full batteries

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Investigation on the crystal structure and mechanical properties of the ternary compound Mg_(11-x)Zn_(x)Sr combined with experimental measurements and first-principles calculations

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Journal of Magnesium and Alloys 2023年第3期11卷 1074-1082页

作者： Jian Wang Lingzhong Meng Zhang Zhang Baisheng Sa Xiaoxiao Fu Liyuan Sheng Daokui Xu Yufeng Zheng School of Mechanical Engineering Yangzhou UniversityYangzhou 225127China Key Laboratory of Eco-materials Advanced Technology College of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China College of Materials Science and Engineering Chongqing UniversityChongqing 400044China Shenzhen Institute Peking UniversityShenzhen518057China PKU-HKUST ShenZhen-HongKong Institution Shenzhen 518057China Key Laboratory of Nuclear Materials and safety Assessment Institute of Metal ResearchChinese Academy of SciencesShenyang110016China

A new ternary compound,Mg_(11-x)Zn_(x)Sr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy(SEM),Energy-Dispersive Spectroscope(EDS),X-Ray Diffraction(XRD)and Transmission Electron Microscopy(TEM).The XRD patterns were refined by the Rietveld refinement method and the results revealed that the crystallized Mg_(11-x)Zn_(x)Sr phase belonged to tetragonal I41/amd space group and had the Cd_(11)Ba prototype.The Mg atoms were successfully doped into Zn_(11)Sr crystal lattice by occupying Zn atomic sites.Moreover,the Rietveld refinement and computational results demonstrated a gradual decrease in the a-axis and c-axis lattice parameters with decreasing concentration levels of Mg coordination substitution in the lattice of Mg_(11-x)Zn_(x)Sr compound.The elastic constants and modulus of the Mg_(11-x)Zn_(x)Sr compounds calculated by first-principles calculations(FPC)indicated they were increased with the increasing of Zn content.The variation of hardness,D-band widths and the total density of states for Mg_(11-x)Zn_(x)Sr compounds with Zn content was discussed.

关键词： Mg-Zn-Sr system Crystal structure Hardness Elastic constants Modulus

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Flexible and ultrathin dopamine modified MXene and cellulose nanofiber composite films with alternating multilayer structure for superior electromagnetic interference shielding performance

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Frontiers of physics 2023年第3期18卷 155-166页

作者： Qiugang Liao Hao Liu Ziqiang Chen Yinggan Zhang Rui Xiong Zhou Cui Cuilian Wen Baisheng Sa Multiscale Computational Materials Facility and Key Laboratory of Eco-materials Advanced TechnologyCollege of Materials Science and EngineeringFuzhou UniversityFuzhou 350100China College of Materials Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryXiamen UniversityXiamen 361005China

With the development of modern electronics,especially the next generation of wearable electromagnetic interference(EMI)shielding materials requires flexibility,ultrathin,lightweight and robustness to protect electronic devices from radiation pollution.In this work,the flexible and ultrathin dopamine modified MXene@cellulose nanofiber(DM@CNF)composite films with alternate multilayer structure have been developed by a facile vacuum filtration induced self-assembly approach.The multilayered DM@CNF composite films exhibit improved mechanical properties compared with the homogeneous DM/CNF film.By adjusting the layer number,the multilayered DM3@CNF2 composite film exhibits a tensile strength of 48.14 MPa and a toughness of 5.28 MJ·m^(–3) with a thickness about 19μm.Interestingly that,the DM@CNF film with annealing treatment achieves significant improvement in conductivity(up to 17264 S·m^(–1))and EMI properties(SE of 41.90 dB and SSE/t of 10169 dB·cm^(2)·g–1),which still maintains relatively high mechanical properties.It is highlighted that the ultrathin multilayered DM@CNF film exhibits superior EMI shielding performance compared with most of the metal-based,carbon-based and MXene-based shielding materials reported in the literature.These results will offer an appealing strategy to develop the ultrathin and flexible MXene-based materials with excellent EMI shielding performance for the next generation intelligent protection devices.

关键词： MXene dopamine cellulose nanofibers electromagnetic interference shielding performance mechanical properties

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Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca_(2)N

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Chinese Chemical Letters 2023年第6期34卷 487-491页

作者： Baoyu Liu Ziqiang Chen Rui Xiong Xuhui Yang Yinggan Zhang Teng Xie Cuilian Wen Baisheng Sa Multiscale Computational Materials Facility and Key Laboratory of Eco-materials Advanced TechnologyCollege of Materials Science and EngineeringFuzhou UniversityFuzhou 350100China College of Environmental Science and Engineering Fujian Key Laboratory of Pollution Control&Resource ReuseFujian Normal UniversityFuzhou 350007China College of Materials Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryXiamen UniversityXiamen 361005China

Two-dimensional electride Ca_(2)N has strong electron transfer ability and low work function,which is a potential candidate for hydrogen evolution reaction(HER)catalyst.In this work,based on density functional theory calculations,we adopt two strategies to improve the HER catalytic activity of Ca_(2)N monolayer:introducing Ca or N vacancy and doping transition metal atoms(TM,refers to Ti,V,Cr,Mn,Fe,Zr,Nb,Mo,Ru,Hf,Ta and W).Interestingly,the Gibbs free energyΔG_(H*)of Ca_(2)N monolayer after introducing N vacancy is reduced to-0.146 e V,showing good HER catalytic activity.It is highlighted that,the HER catalytic activity of Ca_(2)N monolayer can be further enhanced with TM doping,the Gibbs free energyΔG_(H*)of single Mo and double Mn doped Ca_(2)N are predicted to be 0.119 and 0.139 e V,respectively.The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional electride Ca_(2)N monolayer.

关键词： Two-dimensional electride Ca_(2)N Density functional theory calculations Hydrogen evolution reaction Transition metal doping

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Unexpected elastic isotropy in a black phosphorene/TiC2 van der Waals heterostructure with flexible Li-ion battery anode applications

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Nano Research 2017年第9期10卷 3136-3150页

作者： Qiong Peng Kangming Hu Baisheng Sa Jian Zhou Bo Wu Xianhua Hou Zhimei Sun Multiscale Computational Materials Facility College of Materials Science and Engineering Euzhou University Fuzhou 3S0100 China Key Laboratory of Eco-Materials Advanced Technology (Fuzhou University) Fujian Province University Fuzhou 350 I00 China School of Materials Science and Engineering and Center for Integrated Computational Materials Engineering International Research Institute for Multidisciplinary Science Beihang University Beijing 100191 China Guangdong Engineering Technology Research Center of Efficient Green Energy and Environmental Protection Materials School ofPhysics and Telecommunication Engineering South China Normal University Guangzhou 510006 China

Recently, flexible electrodes with biaxial/omnidirectional stretchability have attracted significant attention. However, most existing pliable electrode materials can be only stretched in one direction. In this work, an unexpected isotropic van der Waals (vdW) heterostructure is proposed, based on the assembly of two-dimensional crystals of anisotropic black phosphorene (BP) and transition metal carbide (TiC2). Using vdW-corrected density functional theory calculations, the BP/TiC2 vdW heterostructure was predicted to have excellent structural and mechanical stability, superior electrical conductivity, omnidirectional flexibility, and a high Li storage capacity. We have unraveled the physical origin of the excellent stability, as well as the Li adsorption preferences of the lithiated heterostructure, based on a three-step analysis of the stability of the Li-adsorption processes. In addition, the BP/TiC2 vdW heterostructure can also be applied as the anode material for flexible Na-ion batteries because of its high Na storage capacity and strong Na binding. However, compared with Na adsorption, the capacity is higher, and the adsorption energy is more negative for Li adsorption. Our findings provide valuable insights into the exploration of a rich variety of vdW heterostructures for next-generation flexible energy storage devices.

关键词： van der Waals heterostructure omnidirectional stretchability Li adsorption flexible anode first-principles calculations

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Strain and illumination triggered regulations of up-conversion luminescence in Er-doped Bi_(0.5)Na_(0.5)TiO_(3)-BaTiO_(3)/Mica flexible multifunctional thin films

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Journal of Materiomics 2022年第3期8卷 586-595页

作者： Yang Zhou Rui Xiong Peng Wang Xiao Wu Baisheng Sa Cong Lin Min Gao Tengfei Lin Chunlin Zhao College of Materials Science and Engineering Fuzhou UniversityFuzhou350108China

External stimuli induced effective regulations of luminescent material are of significant interest in the development of smart optical devices.Here,by simply doping with Er^(3+) in the 0.94Bi_(0.5)Na_(0.5)TiO_(3)-0.06BaTiO_(3)(BNTBT)ferroelectric host,using the bendable mica substrate,and exerting mechanical strain(bending)or light illumination(via photochromic reaction),the all-inorganic,highly-transparent and flexible Er-doped BNTBT/Mica luminescent-ferroelectric thin films were designed and fabricated,displaying strain-induced dramatically elevation of up-conversion photoluminescence(PL)intensity,suppression of PL concentration quenching,outstanding endurance and durability,convenient illuminationmediated PL quenching.And the strain-induced structural changes and local lattice distortions of the thin films were further explored through theoretical calculations and Raman measurement.Our results can supply the guidance of designing other luminescent-ferroelectric materials with controlled PL properties via easy mechanical/photo stimuli for expanding the application of multifunctional wearable memory devices.

关键词： Luminescent-ferroelectrics Flexibility Mechanical strain Up-conversion photoluminescence Photochromic

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An interpretable machine learning strategy for pursuing high piezoelectric coefficients in (K_(0.5)Na_(0.5))NbO_(3)-based ceramics

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npj Computational Materials 2023年第1期9卷 1-11页

作者： Bowen Ma Xiao Wu Chunlin Zhao Cong Lin Min Gao Baisheng Sa Zhimei Sun College of Materials Science and Engineering Fuzhou UniversityFuzhou 350108China School of Materials Science and Engineering Beihang UniversityBeijing 100191China

Perovskite-type lead-free piezoelectric ceramics allow access to illustrious piezoelectric coefficients(d33)through intricate composition design and experimental modulation.Developing a swift and accurate technology for identifying(K,Na)NbO_(3)(KNN)-based ceramic compositions with high d33 in exceedingly large“compositional”space will establish an innovative research paradigm surpassing the traditional empirical trial-and-error method.Herein,we demonstrate an interpretable machine learning(ML)framework for quick evaluation of KNN-based ceramics with high d33 based on data from published literature.Specifically,a thorough feature construction was carried out from the global and local dimensions to establish tree regression models with d33 as the target property.Subsequently,the feature-property mapping rules of KNN-based piezoelectric ceramics are further optimized through feature screening.To intuitively understand the correlation mechanisms between ML regression targets and features,the sure independence screening and sparsifying operator(SISSO)method was employed to extract the essential descriptors to explain d33.A straightforward descriptor,e^((NMB-MVB))·ST=(IDA)^(2),consisting of only four easily accessible parameters,can accelerate the evaluation of a series of novel KNN-based ceramics with high d33 while exhibiting strong theoretical interpretability.This work not only provides a tool for the rapid discovery of high piezoelectric performance in KNN-based ceramics but also offers a data-driven route for the design of property descriptors in perovskites.

关键词： ceramics ceramic piezoelectric

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3D uniform nitrogen-doped carbon skeleton for ultra-stable sodium metal anode

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Nano Research 2020年第8期13卷 2136-2142页

作者： Ben Liu Danni Lei Jin Wang Qingfei Zhang Yinggan Zhang Wei He Hongfei Zheng Baisheng Sa Qingshui Xie Dong-Liang Peng Baihua Qu Pen-Tung sah Institute of Micro-Nano Science and Technology Fujian Key Laboratory of Materials GenomeCollege of MaterialsXiamen UniversityXiamen361005China State Key Laboratory of Optoelectronic Materials and Technologies School of Materials Science and EngineeringSun Yat-Sen(Zhongshan)UniversityGuangzhou510275China Multiscale Computational Materials Facility College of Materials Science and EngineeringFuzhou UniversityFuzhou350100China

Sodium metal batteries are arousing extensive interest owing to their high energy density,low cost and wide resource.However,the practical development of sodium metal batteries is inherently plagued by the severe volume expansion and the dendrite growth of sodium metal anode during long cycles under high current density.Herein,a simple electrospinning method is applied to construct the uniformly nitrogen-doped porous carbon fiber skeleton and used as three-dimensional(3D)current collector for sodium metal anode,which has high specific surface area(1,098 m^2/g)and strong binding to sodium metal.As a result,nitrogen-doped carbon fiber current collector shows a low sodium deposition overpotential and a highly stable cyclability for 3,500 h with a high coulombic effciency of 99.9%at 2 mA/cm^2 and 2 mAh/cm^2.Moreover,the full cells using carbon coated sodium vanadium phosphate as cathode and sodium pre-plated nitrogen-doped carbon fiber skeleton as hybrid anode can stably cycle for 300 times.These results illustrate an effective strategy to construct a 3D uniformly nitrogen-doped carbon skeleton based sodium metal hybrid anode without the formation of dendrites,which provide a prospect for further development and research of high performance sodium metal batteries.

关键词： sodium metal anode porous carbon skeleton nitrogen-doping sodium affinity ultra-stable cyclability

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构建分级结构碳包覆的MoSSe纳米片/多孔碳微球复合材料显著提升储钾性能

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Science Bulletin 2022年第9期67卷 933-945,M0004页

作者： Mengting Cai Hehe Zhang Yinggan Zhang Bensheng Xiao Lei Wang Miao Li Ying Wu Baisheng Sa Honggang Liao Li Zhang Shuangqiang Chen Dong-Liang Peng Ming-Sheng Wang Qiaobao Zhang Department of Materials Science and Engineering College of MaterialsXiamen UniversityXiamen 361005China Department of Chemical Engineering School of Environmental and Chemical EngineeringShanghai UniversityShanghai 200444China School of Materials and Energy Lanzhou UniversityLanzhou 730000China College of Chemistry and Chemical Engineering Xiamen UniversityXiamen 361005China Key Laboratory of Eco-materials Advanced Technology College of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM) Xiamen 361005China

研发能够有效缓解储钾过程中巨大的体积变化和加快反应动力学的先进负极材料,对于钾离子电池的实际应用至关重要.为此,本文报道了一种新颖分级结构薄层碳包覆的MoSSe纳米片/多孔碳微球复合负极材料Cs@MoSSe@C,能够显著提升储钾性能.在... 详细信息

研发能够有效缓解储钾过程中巨大的体积变化和加快反应动力学的先进负极材料,对于钾离子电池的实际应用至关重要.为此,本文报道了一种新颖分级结构薄层碳包覆的MoSSe纳米片/多孔碳微球复合负极材料Cs@MoSSe@C,能够显著提升储钾性能.在这种新颖结构中,多孔碳微球骨架上锚定的分级MoSSe纳米片具有较大的层间距和丰富的阴离子空位,有利于钾离子的快速嵌入、脱出,并能提供丰富的钾离子存储活性位点.同时,薄碳层和高度多孔的碳微球骨架可有效缓解充放电过程中体积膨胀和加快反应动力学,并维持电极结构稳定性.因此,研发的Cs@MoSSe@C负极材料及其组配的全电池都表现出了优异的循环稳定性和出色的倍率性能.此外,通过原位透射电镜技术、原位拉曼技术和非原位显微技术结合理论模拟揭示了其嵌入-转化反应储钾机理和获得优异电化学性能的本质原因.该工作为高性能过渡金属硫族化合物储钾负极材料的构筑与性能优化提供了实验依据和新策略.

关键词：负极材料充放电过程分级结构过渡金属硫族化合物电化学性能电极结构转化反应钾离子

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二维Janus In_(2)SSeTe用于光催化水分解的理论研究

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中国材料进展 2023年第4期42卷 296-303页

作者：熊锐萨百晟福州大学材料科学与工程学院福建福州350108

利用太阳光在光催化剂材料的帮助下进行水分解,将太阳能转化为氢能不仅可以解决环境污染问题,而且也符合国家战略发展需要。基于第一性原理理论计算,提出了2种不同构型的二维Janus In_(2)SSeTe用于光催化水分解,分别简称为Model-I和Mode... 详细信息

利用太阳光在光催化剂材料的帮助下进行水分解,将太阳能转化为氢能不仅可以解决环境污染问题,而且也符合国家战略发展需要。基于第一性原理理论计算,提出了2种不同构型的二维Janus In_(2)SSeTe用于光催化水分解,分别简称为Model-I和Model-II。这2种构型的二维Janus In_(2)SSeTe均拥有优异的晶格动力学和热动力学稳定性。其中,Model-I是一种带隙值为2.20 eV的间接带隙半导体,而Model-II是带隙值为0.64 eV的直接带隙半导体。此外,二维Janus In_(2)SSeTe中的内建电场有助于其中光生载流子的空间分离,从而减少载流子复合,有利于材料在光催化过程中对光能的有效转化。并且,合适的带边位置以及良好的光吸收能力表明二维Janus In_(2)SSeTe是一种潜在的可用于水分解的光催化剂。更重要的是,在光照的条件下,析氢反应和析氧反应可以在Model-I构型的二维Janus In_(2)SSeTe表面自发发生。这些计算结果为二维Janus In_(2)SSeTe在光催化水分解领域应用提供了理论基础。

关键词：第一性原理理论计算二维材料 In_(2)SSeTe 光催化水分解析氢反应析氧反应

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