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arXiv 2023年

作者： Chen, Hengning Deng, Zeyu Li, Yuheng Canepa, Pieremanuele Department of Materials Science and Engineering National University of Singapore 9 Engineering Drive 1 117575 Singapore Department of Chemical and Biomolecular Engineering National University of Singapore 4 Engineering Drive 4 117585 Singapore

Layered-oxide LiNixMnyCo1−x−yO2 (NMC) positive electrodes with high Nickel content, deliver high voltages and energy densities. However, a high nickel content, e.g., x = 0.8 (NMC 811), can lead to high surface reactivity, which can trigger thermal runaway and gas generation. While claimed safer, all-solid-state batteries still suffer from high interfacial resistance. Here, we investigate niobate and tantalate coating materials, which can mitigate the interfacial reactivities in Li-ion and all-solid-state batteries. First-principles calculations reveal the multiphasic nature of Li–Nb–O and Li–Ta–O coatings, containing mixtures of LiNbO3 and Li3NbO4, or of LiTaO3 and Li3TaO4. The concurrence of several phases in Li–Nb–O or Li–Ta–O modulates the type of stable native defects in these coatings. Li–Nb–O and Li–Ta–O coating materials can form favorably lithium vacancies Vac′Li and antisite defects Nb••••Li (Ta••••Li ) combined into charge-neutral defect complexes. Even in defective crystalline LiNbO3 (or LiTaO3), we reveal poor Li-ion conduction properties. In contrast, Li3NbO4 and Li3TaO4 that are introduced by high-temperature calcinations can provide adequate Li-ion transport in these coatings. Our in-depth investigation of the structure-property relationships in the important Li–Nb–O and Li–Ta–O coating materials helps to develop more suitable calcination protocols to maximize the functional properties of these niobates and tantalates. Copyright © 2023, The Authors. All rights reserved.

关键词： Lithium compounds

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Low-energy pathways lead to self-healing defects in CsPbBr3

arXiv

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arXiv 2024年

作者： Miskin, Kumar Cao, Yi Marland, Madaline Rwaka, Jay I. Shaikh, Farhan Moore, David T. Marohn, John A. Clancy, Paulette Department of Materials Science and Engineering Johns Hopkins University United States Department of Chemical and Biomolecular Engineering Johns Hopkins University United States National Renewable Energy Lab United States Department of Chemistry and Chemical Biology Cornell University United States

Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect tolerance of metal halide perovskite materials that are promising candidates for photovoltaic applications, like solar cells. Understanding the mechanisms of self-regulation, here for a representative of more commercially viable all-inorganic perovskites, promises to lead to the fabrication of better-performing solar cell materials with higher efficiencies. We investigated different mechanisms and pathways of the diffusion and recombination of interstitials and vacancies (Schottky pairs) in CsPbBr3. We use Nudged Elastic Band calculations and ab initio-derived pseudopotentials within Quantum ESPRESSO to determine energies of formation, migration, and activation for these defects. Our calculations uncover defect pathways capable of producing an activation energy at or below the value of 0.53 eV observed for the slow, temperature-dependent recovery of light-induced conductivity in CsPbBr3. Our work reveals the existence of a low-energy diffusion pathway involving a concerted "domino effect" interstitial mechanism, with the net result that interstitials can diffuse more readily over long distances than expected. Importantly, this observation suggests that defect self-healing can be promoted if the "domino effect" strategy can be engaged. © 2024, CC BY.

关键词： Perovskite

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A Stress-Tolerant Sulfur Cathode with Super-Stretchable Polymer Coating Via Initiated chemical Vapor Deposition

SSRN

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SSRN 2024年

作者： Lee, Jinhong Oh, Myung Seok Kim, Sejin Kim, IlJu Jung, Kyu-Nam Ryu, Myung Hyun Doo, Gisu Jung, Jinkwan Im, Sung Gap Kim, Hee-Tak Energy Storage Laboratory Korea Republic of Korea Republic of Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology KAIST Korea Republic of

The mechanical deterioration of sulfur cathode during cycling due to a repeated voltage change is one of the factors limiting the cycling stability of lithium sulfur batteries. Herein, we present a stress-tolerant sulfur cathode that has been achieved by conformally coating its surface with a super-stretchable polymer thin layer via the initiated chemical vapor deposition method. A tens of nanometer-thick layer is formed in a sulfur cathode by the copolymerization of hydroxyethyl acrylate and 1,3,5-trivinyl-1,3,5-trimethylcyclotrisiloxane in a gas phase reaction, and its mechanical property is tuned by varying the copolymer composition. Compared to the bare sulfur cathode that exhibits cracking after cycling, the sulfur cathode with an optimized polymer layer shows crack-free morphology and significantly improved cycling stability due to its high elastic modulus and high elongation at break. Furthermore, the coating reduces the polysulfide shuttle current, indicating its function as a polysulfide-blocking layer. This super-stretchable polymer coating provides a unique platform for a mechanically robust and high performance of sulfur cathode. © 2024, The Authors. All rights reserved.

关键词： Lithium sulfur batteries

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Hollow Multishelled Structure: Synthesis Chemistry and Application

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chemical Research in Chinese Universities 2024年第3期40卷 346-393页

作者： MAO Dan WANG Chao LI Wei ZHOU Liang LIU Jian ZHENG Zjian ZHAO Yong CAO An-min WANG Shutao HUANG Jiaxing HUO Fengwei CHEN Hongyu MAI Liqiang YU Ranbo WANG Lianzhou LU Yunfeng YU Chengzhong YANG Qihua YANG Zhenzhong ZENG Hua Chun ZHAO Hujun TANG Zhiyong ZHAO Dongyuan WANG Dan State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChineseAcademy of SciencesBeijing 100190P.R.China Key Laboratory of Biopharmaceutical Preparation and Delivery Chinese Academy of SciencesBejing 100190P.R.China School of Fashion and Textiles The Hong Kong Polytechnic UniversityHong Kong SARP.R.China Department of Chemistry Fudan UniversityShanghai 200433P.R.China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070P.R.China State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023P.R.China School of Chemistry Beihang UniversityBejing 100191P.R.China CAS Key Laboratory of Molecular Nanostructure and Nanotechnology and Beijing National Laboratory for Molecular Sciences Institute of ChemistryChinese Academy of SciencesBeijing 100190P.R.China CAS Key Laboratory of Bio-inspired Materials and Interfacial Science Technical Institute of Physics and ChemistryChinese Academy of SciencesBeijing 100190P.R.China School of Engineering Westlake UniversityHangzhou 310024P.R.China School of Flexible Electronics(Future Technologies) Nanjing Tech UniversityNanjing 211816P.R.China School of Science Westlake UniversityHangzhou 310024P.R.China School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070P.R.China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083P.R.China School of Chemical Engineering and Australian Institute for Bioengineering and Nanotechnology The University of QueenslandBrisbaneQueensland 4072Australia College of Life Science and Technology Bejing University of Chemical TechnologyBejing 100029P.R.China School of Chemistry and Molecular Engineering East China Normal UniversityShanghai 200241P.R.China College of Life Sciences Zhejiang Normal UniversityJinhua 321004P.R.China Department of Chemical Engineering Tsinghua UniversityBeijing 100

Hollow multishelled structure(HoMS),a promising and complex multifunctional structural system,features at least two shells that are separated by internal *** unique structure endows it with numerous advantages including low density,high loading capacity,large specific surface area,facilitated mass transport,and multiple spatial confinement *** the past twenty years,benefiting from the booming development of synthesis methods,various HoMS materials have been prepared and show promising applications in diverse areas.

关键词： Hollow multishelled structure Synthesis chemistry Energy storage Catalysis Electromagnetic wave absorption Drug delivery Sensor

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Colloidal interactions to generate novel coatings

Colloidal interactions to generate novel coatings

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TAPPICon Virtual 2021

作者： Rao, Pradnya Tripp, Carl Bousfield, Doug Department of Chemical and Biomedical Engineering Paper Surface Science Program University of Maine

Latex is a high cost component • Need to use it effectively Prevent or reduce binder migration by attaching latex to the pigment Novel coating structures may be possible that "retain" binder with coating pig... 详细信息

ISBN: (纸本)9781713829683

关键词： Coatings

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Reaction engineering of the Hydrogenolysis of Liquid N-Alkanes: Comparison of Flow and Batch Reaction Systems

SSRN

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SSRN 2024年

作者： Feng, Zhuoming Lee, Siwon Gorte, Raymond J. Vohs, John M. Department of Chemical and Biomolecular Engineering University of Pennsylvania PhiladelphiaPA19104 United States Department of Materials Science and Engineering Hanbat National University Daejeon34158 Korea Republic of University of Pennsylvania United States

Currently there is much interest in developing catalysts for the hydrogenolysis of long-chain alkanes for use in the recycling and upcycling of waste polyolefins. Understanding how reactor configurations affect reactivity and product distributions for this class of reactions is equally important. To aid in this effort, here we report a study of the hydrogenolysis of the alkane, n-hexatriacontane (C36H74), over a Ru/SiO2 catalyst in both batch and flow reactor configurations. For similar catalyst contact times and H2 pressures, the C36 hydrogenolysis rate was found to be significantly higher in the batch reactor compared to the flow reactor which can be attributed to H2 bubbles forming inactive dry zones on the catalyst surface in the flow reactor which are less prevalent in the batch reactor. In both reactor systems the hydrogenolysis rate was found to be negative order in H2 and that transport of the H2 through the liquid phase to the catalyst surface was not rate limiting. © 2024, The Authors. All rights reserved.

关键词： Hydrolysis

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Hydrogel derived from water hyacinth and pectin from banana peel as a membrane layer

Hydrogel derived from water hyacinth and pectin from banana ...

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3rd International Conference on chemical engineering and Applied sciences, ICChEAS 2022

作者： Elma, Muthia Kadek Devi Ananda Saraswati, Ni Fransiska Afrida Simatupang, Paskah Febriyanti, Retno Rahma, Aulia Ria Mustalifah, Fitri Chemical Engineering Department Engineering Faculty Lambung Mangkurat University Jl A. Yani Km 36 South Kalimantan Banajrbaru70714 Indonesia Magister Program of Chemical Engineering Faculty of Engineering Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru70714 Indonesia Doctoral Program of Environemntal Science Postgraduate Program Lambung Mangkurat University Jl Brigjen H. Hasan Basri Kayutangi South Kalimantan Banjarmasin70123 Indonesia Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru70714 Indonesia

Hydrogels is a unique material that affordable to apply as a membranes layer. In tropical country, such as Indonesia there is easily found water hyacinth (a weed plant) which is potentially used for hydrogels materials fabrication due to high cellulose content. Carboxymethyl cellulose (CMC) from water hyacinth cellulose and banana peels pectin are used to produce hydrogel for ultrafiltration membrane. The aims of this study are to characterize the functionalization of CMC-pectin membrane with different ratio using Fourier transform infrared spectroscopy (FTIR) and to determines the morphology of its membranes structure. The CMC was synthesized from water hyacinth stems through carboxymethylation. The functionalization group of multiple CMC-pectin membrane ratio is domination with carboxyl group (COO-), carbonyl stretching and carbon group. Meanwhile, CMC-pectin 70:30 wt% ratio displays not smooth structure. There is a water hyacinth stems extracted cellulose fibre on the surface of hydrogel CMC:pectin membrane. In other hand, the addition of pectin in all ratio variation exhibit increasing contact angle number from 63.98° to 68.16° (0-30 wt% pectin). The existence of pectin from banana peels on hydrogel membranes contributes to increase hydrophobicity of hydrogel-membrane, in spite of the contact angle value is below than 90°. © 2023 Elsevier Ltd. All rights reserved.

关键词： Membranes

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Systematic designs of single metal compounds synthesized using ammonia fluoride-based complex as structure directing agents for energy storage

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Journal of Colloid and Interface science 2023年第PartA期652卷 294-304页

作者： Kuo, Tsung-Rong Zher Yu, You Wu, Chung-Hsien Lee, Pin-Yan Kongvarhodom, Chutima Chen, Hung-Ming Husain, Sadang Yougbaré, Sibidou Lin, Lu-Yin International PhD Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Graduate Institute of Nanomedicine and Medical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei Taiwan Department of Chemical Engineering King Mongkut's University of Technology Thonburi 126 Pracha-u-thit Toong-kru Bangkok10140 Thailand Gingen technology Co. LTD. Rm. 7 10F. No.189 Sec. 2 Keelung Rd. Xinyi Dist. Taipei11054 Taiwan Department of Physics Faculty of Mathematics and Natural Science Lambung Mangkurat University Banjarmasin70124 Indonesia /Nanoro 03 B.P 7192 Ouagadougou 03 Burkina Faso

Tailoring morphology and composition of metal organic frameworks (MOF) can improve energy storage by establishing high surface area, large porosity and multiple redox states. Structure directing agents (SDA) is functional of designing surface properties of electroactive materials. Ammonium fluoride has functional abilities for designing MOF derivatives with excellent energy storage abilities. Systematic design of MOF derivatives using ammonia fluoride-based complex as SDA can essentially create efficient electroactive materials. Metal species can also play significant roles on redox reactions, which are the main energy storage mechanism for battery-type electrodes. In this work, 2-methylimidazole, two novel SDAs of NH4BF4 and NH4HF2, and six metal species of Al, Mn, Co, Ni, Cu and Zn are coupled to synthesize MOF derivatives for energy storage. Metal species-dependent compositions including hydroxides, oxides, and hydroxide nitrates are observed. The nickel-based derivative (Ni-HBF) shows the highest specific capacitance (CF) of 698.0F/g at 20 mV/s, due to multiple redox states and advanced flower-like surface properties. The diffusion and capacitive-control contributions of MOF derivatives are also analyzed. The battery supercapacitor hybrid with Ni-HBF electrode shows a maximum energy density of 27.9 Wh/kg at 325 W/kg. The CF retention of 170.9% and Coulombic efficiency of 93.2% are achieved after 10,000 cycles. © 2023 Elsevier Inc.

关键词： Supercapacitor

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Reaction engineering of the Hydrogenolysis of Liquid N-Alkanes: Comparison of Flow and Batch Reaction Systems

SSRN

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SSRN 2024年

关键词： Hydrolysis

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Locally Enhanced Flow and Electric Fields Through a Tip Effect for Efficient Flow‑Electrode Capacitive Deionization

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Nano-Micro Letters 2025年第2期17卷 1-17页

作者： Ziquan Wang Xiangfeng Chen Yuan Zhang Jie Ma Zhiqun Lin Amor Abdelkader Maria‑Magdalena Titirici Libo Deng College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhen 518060People’s Republic of China Research Center for Environmental Functional Materials College of Environmental Science and EngineeringTongji University1239 Siping RoadShanghai 200092People’s Republic of China Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore 117585Singapore Department of Engineering Faculty of Science and TechnologyBournemouth UniversityTalbot CampusFern BarrowPooleEngland BH125BBUK Institut de Chimie de Nice UniversitéCôte d’AzurUMR CNRS 727228 Av.Valrose06108 NiceFrance Department of Chemical Engineering Imperial College LondonSouth Kensington CampusExhibition RdLondon SW72AZUK

Low-electrode capacitive deionization(FCDI)is an emerging desalination technology with great potential for removal and/or recycling ions from a range of ***,it still suffers from inefficient charge transfer and ion transport kinetics due to weak turbulence and low electric intensity in flow electrodes,both restricted by the current ***,a new tip-array current collector(designated as T-CC)was developed to replace the conventional planar current collectors,which intensifies both the charge transfer and ion transport *** effects of tip arrays on flow and electric fields were studied by both computational simulations and electrochemical impedance spectroscopy,which revealed the reduction of ion transport barrier,charge transport barrier and internal *** the voltage increased from 1.0 to 1.5 and 2.0 V,the T-CC-based FCDI system(T-FCDI)exhibited average salt removal rates(ASRR)of 0.18,0.50,and 0.89μmol cm^(-2) min^(-1),respectively,which are 1.82,2.65,and 2.48 folds higher than that of the conventional serpentine current collectors,and 1.48,1.67,and 1.49 folds higher than that of the planar current ***,with the solid content in flow electrodes increased from 1 to 5 wt%,the ASRR for T-FCDI increased from 0.29 to 0.50μmol cm^(-2) min^(-1),which are 1.70 and 1.67 folds higher than that of the planar current ***,a salt removal efficiency of 99.89%was achieved with T-FCDI and the charge efficiency remained above 95%after 24 h of operation,thus showing its superior long-term stability.

关键词： Flow-electrode Capacitive deionization Current collector Tip effect Desalination

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