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SSRN 2024年

作者： Wang, Huiling Wang, Feng Qian, Dongsheng Dong, Zhaohua Tian, Han Hua, Lin Chen, Jiancheng School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Hubei Engineering Research Center for Green Precision Material Forming Wuhan430070 China Hubei Key Laboratory of Advanced Technology for Automotive Components Wuhan430070 China

High-carbon steel consisting of soft ferrite and hard cementite is susceptible to micro-defects owing to the mismatched deformation between the ferrite and cementite during cold forming, which seriously deteriorates the fatigue life. However, the investigation of the damage and failure behavior in high-carbon steel during cold deformation remains largely undisclosed, which hinders further control of the microstructure and forming process. The current work investigates the damage evolution and fracture behavior related to the microstructural characteristics of spheroidized ferrite-cementite steel. A multiscale modeling framework is presented by coupling macroscale finite element (FE) simulation, mesoscale representative volume element (RVE) modeling, and nanoscale molecular dynamics (MD) simulation to analyze largescale plastic deformation and damage characteristics. In particular, the Gurson-Tvergaard-Needleman (GTN) damage model is used to predict the fracture behavior of the macroscale FE model. The uncoupled Rice-Tracy law and the maximum principal stress criterion are utilized to simulate the mesoscale damage behavior. The cohesive zone model (CZM) in the form of B-K constitutive law is utilized to simulate the interfacial decohesion. The GTN model parameters are evaluated by the response surface method (RSM). The nanoscale molecular dynamics simulations are conducted to obtain matrix-particle interface strength properties under the mixed loading. The mechanical property of ferrite phase was calibrated by the inverse analysis method based on genetic algorithm (GA). The failure model parameters of two phases are identified by DIC test results. The macroscale simulations accurately predict damage and fracture behavior of high-carbon steel. The results show that the voids preferentially initiate at the two-phase interface with the smallest spacing between particles. Subsequently, voids grow along the boundary of the cementite particles and then coalesce to form a c

关键词： Ferrite

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Prediction of Two-Dimensional Semiconductor Compounds Man3 (M = V, Nb, Ta;a = Si, Ge) from Ma2n4 Family

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SSRN 2023年

作者： Zhu, Ying Li, Pei-Yue Yuan, Jun-Hui Zhang, Pan Wang, Jiafu School of Science Wuhan University of Technology Wuhan430070 China School of Integrated Circuits Peking University Beijing100871 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing

Two-dimensional (2D) materials, renowned for their excellent structural and electronic properties, are considered to be the best candidates in the post-Moore era. Herein, we successfully designed 22 stable 2D monolayers with built-in electric fields based on the design principle of valence charge balance and layer stacking. The predicted novel monolayers, i.e., 2D MAN3, originates from the MA2N4 (M = V, Nb, Ta;A = Si, Ge), which has been widely studied in recent years. All these monolayers exhibit semiconductor properties, covering a wide range band gaps from 1.23 to 3.14 eV, with half displaying a direct band feature. Based on the modified carrier mobility calculation method, we found that the MAN3 monolayer shows remarkable hole mobility, reaching up to 104 cm2V-1s-1. Owing to their wide range of band gaps, 2D MAN3 has excellent optical absorption in the infrared, visible, and ultraviolet regions. Additionally, due to their non-centrosymmetric structure, these monolayers possess intrinsic built-in electric fields that can effectively adjust the band edges, which not only facilitates the construction of different types of interface contacts, but also satisfies the requirements of photovoltaic water splitting. Our work not only significantly expands the MAN3 family, but also provides valuable insights for future research. © 2023, The Authors. All rights reserved.

关键词： Monolayers

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A review of CoSb_(3)-based skutterudite thermoelectric materials

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Journal of advanced Ceramics 2020年第6期9卷 647-673页

作者： Zhi-Yuan LIU Jiang-Long ZHU Xin TONG Shuo NIU Wen-Yu ZHAO School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials Ministry of EducationAnhui University of TechnologyMaanshan 243002China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China

The binary skutterudite CoSb_(3) is a narrow bandgap semiconductor thermoelectric(TE)material with a relatively flat band structure and excellent electrical ***,thermal conductivity is very high because of the covalent bond between Co and Sb,resulting in a very low ZT ***,researchers have been trying to reduce its thermal conductivity by the different optimization *** addition,the synergistic optimization of the electrical and thermal transport parameters is also a key to improve the ZT value of CoSb_(3) material because the electrical and thermal transport parameters of TE materials are closely related to each other by the band structure and scattering *** review summarizes the main research progress in recent years to reduce the thermal conductivity of CoSb_(3)-based materials at atomic-molecular scale and nano-mesoscopic *** also provide a simple summary of achievements made in recent studies on the non-equilibrium preparation technologies of CoSb_(3)-based materials and synergistic optimization of the electrical and thermal transport *** addition,the research progress of CoSb_(3)-based TE devices in recent years is also briefly discussed.

关键词： skutterudite CoSb_(3)-based materials lattice thermal conductivity synergistic optimization thermoelectric properties thermoelectric devices

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Atomic defects,functional groups and properties in MXenes

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Chinese Chemical Letters 2021年第1期32卷 339-344页

作者： Wenjun Cui Zhi-Yi Hu Raymond RUnocic Gustaaf Van Tendeloo Xiahan Sang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China NRC(Nanostructure Research Centre) Wuhan University of TechnologyWuhan 430070China Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN 37831United States EMAT(Electron Microscopy for Materials Science) University of AntwerpAntwerpB-2020Belgium

MXenes,a new family of functional two-dimensional(2 D) materials,have shown great potential for an extensive variety of applications within the last *** defects and functional groups in MXenes are known to have a tremendous influence on the functional *** this review,we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes,and how to control them to directly influence various properties(e.g.,electron transport,Li^(+) adsorption,hydrogen evolution reaction(HER) activity,and magnetism) of 2 D MXenes *** structural transformations such as oxidation and growth induced by atomic defects in MXenes are also *** review thus provides perspectives on property optimization through atomic defect engineering,and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes.

关键词： MXenes Atomic defects Surface functional groups Electron microscopy Functional properties

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Simpler and Greener Preparation of An In-Situ Polymerized Polyimide Anode for Lithium Ion Batteries

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SSRN 2023年

作者： Zhang, Qiuyitong Xu, Yuexin Lv, Ning Li, Hanyang Wei, Zijie Tiana, Tian Wang, Yadong Tang, Haolin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen Valley Foshan528200 China

A simplified and greener procedure for in-situ obtaining polyimide anode materials for lithium-ion battery electrodes is developed. The combined polyimide material synthesis and electrode preparation reduces the number of processing steps and treatment duration and decreases the energy required for heat treatment, solvent evaporation, and organic solvent use. More importantly, polymerization in situ on the electrode surface render the polyimide particles a sea urchin-like structure, leading to fast electrochemical kinetics, and significant improvement in discharge capacity and cycling performance compared with materials obtained using traditional procedures. Specific capacities of 1870 mAh g-1 and 2277 mAh g-1 at 30℃ and 60℃, respectively, are obtained. A capacity of 1774 mAh g-1 is retained after 500 cycles at high current density of 1000 mA g-1 at 60℃. This new preparation process not only simplifies the preparation process and makes it greener, but also significantly improves the battery performance, providing new possibilities for the preparation of high-performance low-cost lithium-ion battery electrodes. © 2023, The Authors. All rights reserved.

关键词： Solvents

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Tellurium intervened Fe-N codoped carbon for improved oxygen reduction reaction and high-performance Zn-air batteries

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Journal of materials Science & technology 2023年第6期137卷 215-222页

作者： Rui Wang Zihan Meng Xuemin Yan Tian Tian Ming Lei Rami Adel Pashameah Hala MAbo-Dief Hassan Algadi Nina Huang Zhanhu Guo Haolin Tang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen ValleyFoshan 528200China College of Chemistry and Environmental Engineering Yangtze UniversityJingzhou 434023China State Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and TelecommunicationsBeijing 100876China Department of Chemistry Faculty of Applied ScienceUmm Al-Qura UniversityMakkah 24230Saudi Arabia Department of Science and Technology University College-RanyahTaif UniversityP.O.Box 11099Taif 21944Saudi Arabia Department of Electrical Engineering Faculty of EngineeringNajran UniversityP.O.Box 1988Najran 11001Saudi Arabia College of Materials Science and Engineering Taiyuan University of Science and TechnologyTaiyuan 030024China Department of Chemical and Bimolecular Engineering Integrated Composites Laboratory(ICL)University of TennesseeKnoxvilleTN 37996USA Guangdong Hydrogen Energy Institute of WHUT Xianhu Hydrogen ValleyFoshan 528200China

Pyrolysis-acquired iron and nitrogen codoped carbon(Fe-N-C)has been comprehensively investigated for its promising oxygen reduction reaction(ORR)catalytic performance and structural *** modification of non-metal elements with larger atomic radius and the corresponding intrinsic microstructure-property relations are rarely *** this study,tellurium(Te)intervened Fe-N-C was prepared by micelles-induced polymerization with Te nanowires as an in-situ intervening *** out-plane bonding of Te with Fe induced the increase of both N content and proportion of pyridinic N on the material surface,thus improving the ORR catalytic *** assembled Zn-air battery demonstrated a maximum power density of 250 mW/cm^(2)and excellent rate capability under various discharge current densities,which was much better than the Pt/***,the current work demonstrates a novel Te/Fe-N-C material and reveals an original Te intervened Fe-N-C strategy and N reconfiguration mechanism,which is of great significance for the design of key materials in energy-related fields.

关键词： Te/Fe-N-C Assembly ORR Electrocatalysis Zn-air battery

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Carbon quantum dots modified TiO_(2) composites for hydrogen production and selective glucose photoreforming

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Journal of Energy Chemistry 2022年第1期31卷 201-208,I0006页

作者： Heng Zhao Xinti Yu Chao-Fan Li Wenbei Yu Aiguo Wang Zhi-Yi Hu Steve Larter Yu Li Md Golam Kibria Jinguang Hu Department of Chemical and Petroleum Engineering University of Calgary2500 University DriveNWCalgaryAlberta T2N 1N4Canada State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina Nanostructure Research Centre Wuhan University of Technology.Wuhan 430070Hubei.China Department of Geosciences University of Calgary2500 University DriveNWCalgaryAlberta T2N 1N4Canada

Lignocellulosic biomass photoreforming is a promising and alternative strategy for both sustainable H_(2) production and biomass valorization with infinite solar ***,harsh reaction conditions(high alkalinity or toxic organic solvents),with low biomass conversion and selectivity are often reported in *** this work,we report glucose photoreforming for coproduction of H_(2) and arabinose with improved selectivity under neutral condition using carbon quantum dots(CQDs)modified TiO_(2) *** show that the conventional CQDs fabricated by a facile one-step hydrothermal process could be endowed with novel color changing property,due to the particle aggregation under the regulation of incident *** as-fabricated CQDs/TiO_(2) composites with certain colored CQDs could greatly improve glucose to arabinose conversion selectivity(-75%)together with efficient hydrogen evolution(up to 2.43 mmolh^(-1)g^(-1))in *** arabinose is produced via the direct C1-C2 α-scissions mechanism with reactive oxygen species of·O_(2)^(-) and·OH,as evidenced by ^(13)C lab.led glucose and the electron spin-resonance(ESR)studies,*** work not only sheds new lights on CQDs assisted photobiorefinery for biomass valorization and H_(2) coproduction,but also opens the door for rationale design of different colored CQDs and their potential applications for solar energy utilization in the noble-metal-free system.

关键词： CQDs Size regulation Hydrogen production Glucose photoreforming Arabinose

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On-Surface Conversion Reaction Realizes advanced Red Phosphorus/Carbon Anode for High-Performance Lithium-Ion Batteries

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SSRN 2024年

作者： Huang, Yujie Li, Hao Wu, Mengjun Tian, Tian Wang, Rui Zeng, Sixiu Song, Jiangping Tang, Haolin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen Valley Foshan528200 China Hubei Key Laboratory of Fuel Cells Wuhan University of Technology Wuhan430070 China

Red phosphorus (RP), the one of the most prospective anodes in lithium-ion batteries (LIBs), has been severely limited due to the intrinsic defects of massive volume expansion and low electronic conductivity. The vaporization-condensation-conversion (VCC), which confines RP nanoparticles into carbon host, is the most widely used method to address the above drawbacks and prepare RP/C nanostructured composites. However, the volume effect-dominated RP caused by the inevitably deposition of RP vapor on the surface of carbon material suffers from the massive volume change and unstable solid electrolyte interface (SEI) film. Herein, we propose a simple interfacial modification method to eliminate the superficial RP and yield stable surface composed of ion-conducting Li3PS4 solid electrolyte, endowing RP/AC composites excellent cycling performance and ultrafast reaction kinetics. Therefore, the RP/AC@S composites exhibit 926 mAh g−1 after 320 cycles at 0.2 A g−1 (running over 181 days), with 81.6% capacity retention and a corresponding capacity decay rate of as low as 0.059%. When coupled with LiFePO4 cathode, the full cells present superior cycling performance (62.1 mAh g−1 after 500 cycles at 1 A g−1) and excellent rate capability (81.1 mAh g−1 at 1.0 A g−1). © 2024, The Authors. All rights reserved.

关键词： Lithium compounds

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A Novel NASICON‑Type Na_(3.5)MnCr_(0.5)Ti_(0.5)(PO_(4))_(3)Nanofiber with Multi‑electron Reaction for High‑Performance Sodium‑Ion Batteries

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advanced Fiber materials 2024年第2期6卷 561-569页

作者： Ting Zhu Wei Liu Xiaobin Liao Mengyao Wang Hao Fan Zihe Wei Congcong Cai Liyan Yang Mufang Li Dong Wang Ping Hu Xuanpeng Wang Key Laboratory of Textile Fiber and Products Ministry of EducationHubei International Scientific and Technological Cooperation Base of Intelligent TextileMaterials&ApplicationWuhan Textile UniversityWuhan 430200China Hubei Key Laboratory of Micro‑Nanoelectronic Materials and Devices School of MicroelectronicsHubei UniversityWuhan 430062China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Department of Physical Science&Technology School of ScienceWuhan University of TechnologyWuhan 430070China Hubei Longzhong Laboratory Wuhan University of Technology(Xiangyang Demonstration Zone)Xiangyang 441000China

Sodium superionic conductors(NASICONs)show significant promise for application in the development of cathodes for sodium-ion batteries(SIBs).However,it remains a major challenge to develop the desired multi-electron reaction cathode with a high specific capacity and energy ***,we report a novel NASICON-type Na_(3.5)MnCr_(0.5)Ti_(0.5)(PO_(4))_(3)cathode obtained by combining electrospinning and stepwise sintering *** cathode exhibits a high discharge capacity of 160.4 mAh g^(−1)and operates at a considerable medium voltage of 3.2 *** Na_(3.5)MnCr_(0.5)Ti_(0.5)(PO_(4))_(3)cathode undergoes a multi-electron redox reaction involving the Cr^(3+/4+)(4.40/4.31 V ***/Na^(+)),Mn^(3+/4+)(4.18/4.03 V),Mn^(2+/3+)(3.74/3.41 V),and Ti^(3+/4+)(2.04/2.14 V)redox *** redox reaction enables a three-electron transfer during the Na+intercalation/de-intercalation *** a result,the Na_(3.5)MnCr_(0.5)Ti_(0.5)(PO_(4))_(3)demonstrates a significant enhancement in energy density,surpassing other recently reported SIB *** highly reversible structure evolution and small volume changes during cycling were demonstrated with in-situ X-ray diffraction,ensuring outstanding cyclab.lity with 77%capacity retention after 500 ***,a NMCTP@C//Sb@C full battery was fabricated,which delivered a high energy density of 421 Wh kg−1 and exhibited good cyclab.lity with 75.7%capacity retention after 100 *** rational design of composition regulation with multi-metal ion substitution holds the potential to unlock new possibilities in achieving high-performance SIBs.

关键词： Sodium-ion battery NASICON structure Na_(3.5)MnCr_(0.5)Ti_(0.5)(PO_(4))_(3)nanofiber Ex/in-situ characterization Multi-electron reaction

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Boosting the Antioxidant Efficiency of Ce(Iii)-Based Organometallic Complexes Via Ion-Limited Domain and Electronic Structure Modulation Towards Robust Proton Exchange Membrane Fuel Cells

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SSRN 2023年

作者： Zhao, Shengqiu Liao, Yucong Wang, Rui Li, Hao Zhang, Haining Tang, Haolin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Foshan Xianhu Laboratory The Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen Valley Foshan528200 China

Ce-based radical scavengers, including free Ce3+, are highly efficient radical scavengers with rapid and regenerative redox properties that can enhance the chemical durability of prton exchange membranes (PEMs). However, during the proton exchange membrane fuel cell (PEMFC) operation, water-soluble free Ce3+ ions in PEMs irreversibly migrate away and poison the proton-conducting ion clusters, leading to a decline in PEMFC output power. Herein, organometallic complexes of Ce3+ ions (Ce/HMCRE) derived by Ce3+ ions coordinating with 2-hydroxymethyl-15-crown-5 ether (HMCRE) ligands were utilized as FRS for improving the stability of PEMs. Owing to the coordination between the crown ether oxygen atom of the ligand and the Ce3+, the migration of Ce3+ and the adverse interactions among Ce3+ ions with the sulfonic group of PEM was inhibited. Meanwhile, the formation of coordination bonds allows the central Ce3+ ion to accept electrons on the ligand oxygen atom, thus enhancing the antioxidant efficiency of Ce/HMCRE. Gratifyingly, the hydrogen bonding between the hydroxymethyl group of the HMCRE ligand and the ether oxygen atom on the side chain of the perfluorosulfonic acid (PFSA) matrix also contributes to anchoring the Ce/HMCRE complex and mitigating its interference with ion clusters of PEM. Consequently, the Ce/HMCRE-based hybrid PEMs demonstrated an OCV decay rate of 0.45 mV h-1, a maximum power density of 1.07 W cm-2, an H2 crossover value of 2.41 mA cm-2, a thickness retention of 92% after 150 hours of accelerated degradation testing. © 2023, The Authors. All rights reserved.

关键词： Ligands

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