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SSRN 2022年

作者： Shan, Chuanfu Liu, Ziyi Li, Fuchao Jia, Wenhan Cai, Gaotuo Li, Ming Tang, Tao Li, Shuai Wen, Jianfeng Hu, Guanghui Jiang, Li Li, Xinyu College of Science & Ministry Province Jointly-Constructed Cultivation Base for State Key Laboratory of Processing for Mom-Ferrous Metal and Featured Materials Key Lab. of Nonferrous Materials and New Processing Technology Guilin University of Technology Guilin541004 China

TiO2-based materials are important photocatalysts but the rapid recombination of photoexcited electron-hole pairs and the wide band gap both limit their photocatalytic activities. In this work, combining p-type phosphorus-doped graphene quantum dots (P-GQDs) and n-type silver iodide (AgI) with n-type TiO2, a novel ternary photocatalyst TiO2/P-GQDs/AgI with n-p-n heterojunctions was synthesized by a facile precipitation process. Morphologies, structures, optical properties, and chemical environments of photocatalysts were studied carefully. The ternary photocatalyst exhibited enhanced visible photocatalytic activity to degrade methyl orange (MO). TiO2/GQDs with an n-n single heterojunction, TiO2/P-GQDs with a p-n single heterojunction, and TiO2/GQDs/AgI(30%) with an n-n-n dual heterojunction, show 4.4-fold,5.3-fold and 14.2-fold of the bare TiO2. By contrast, the TiO2/P-GQDs/AgI (30%) with an n-p-n dual heterojunction has a more improvement show 70.4-fold of the bare TiO2. By electrochemical and optical measurement, the enhanced photocatalytic activity can be ascribed to promote the charge carrier separation by n-p-n heterojunctions and enhanced absorption in the visible region. Overall, the new band structure of two connected in series p-n heterojunctions looks promising as a highly efficient photodegradation system for future use to decontaminate polluted water. © 2022, The Authors. All rights reserved.

关键词： Charge transfer

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In-Situ Transformation and Synergistic Electrocatalysis of Asymmetric Threefold Hollow Sites in Rosebud-Like Ternary Metal Diselenide

SSRN

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SSRN 2024年

作者： Wang, Shihao Liao, Lin Wu, Jinsong Tang, Haolin Zhang, Haining State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Hubei Wuhan430070 China National Energy Key Laboratory for New Hydrogen-Ammonia Energy Technologies Foshan Xianhu Laboratory Guangdong Foshan528200 China International School of Materials Science and Engineering School of Materials and Microelectronics Wuhan University of Technology Hubei Wuhan430070 China Nanostructure Research Centre Wuhan University of Technology Hubei Wuhan430070 China Hubei Key Laboratory of Fuel Cell Wuhan University of Technology Hubei Wuhan430070 China

Electrochemical dynamic reconstruction substantially optimizes the catalytic properties of transition-metal-based precatalysts for the multi-electron oxygen evolution reaction (OER) by altering the surface structure, exposing more active sites, improving electron/ion transport, and enhancing stability. This research provides a comprehensive understanding of the in-situ transformation manner of a rosebud-like ternary metal diselenide precatalyst (Ni0.8Fe0.2Co0.1Se2) and the synergistic electrocatalytic mechanism of catalytic active centers through in-situ and ex-situ characterization along with DFT calculations. Benefiting from the unique morphology and abundant nanoscale planar defects within the conductive Ni0.8Fe0.2Co0.1Se2 core and the in-situ formed catalytically active (Fe, Co)-doped γ-NiOOH shell, the reconstructed catalyst achieves rapid electron/ion transport and copious active site exposure. Accordingly, the Ni0.8Fe0.2Co0.1Se2 catalyst only requires overpotentials of 101 mV and 233 mV to achieve current densities of 10 mA cm−2 and 100 mA cm−2, respectively. The overall water-splitting cell using Ni0.8Fe0.2Co0.1Se2 anode delivers current densities of 10 and 100 mA cm−2 at low cell voltages of 1.41 and 1.56 V, respectively. Furthermore, the cell demonstrates exceptional durability of 400 h at an industrial-level current density. This work sheds light on the development of efficient transition-metal-based precatalysts for OER. © 2024, The Authors. All rights reserved.

关键词： Iron compounds

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Intraparticle ripening to create hierarchically porous Ti-MOF single crystals for deep oxidative desulfurization

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Dalton transactions (Cambridge, England : 2003) 2023年第35期52卷 12244-12252页

作者： Shen Yu Zhan Liu Jia-Min Lyu Chun-Mu Guo Yi-Long Wang Zhi-Yi Hu Yu Li Ming-Hui Sun Li-Hua Chen Bao-Lian Su Laboratory of Living Materials at the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Wuhan 430070 Hubei China. chenlihua@***. Nanostructure Research Center Wuhan University of Technology Wuhan 430070 Hubei China. School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology Wuhan 430070 Hubei China. Laboratory of Inorganic Materials Chemistry University of Namur 61 rue de Bruxelles B-5000 Namur Belgium.

The catalytic oxidative desulfurization (ODS) technique is able to remove sulfur compounds from fuels, conducive to achieving deep desulfurization for the good of the ecological environment. Ti-based metal-organic frameworks (Ti-MOFs) possessing good affinity to organic reactants and considerable numbers of Ti active sites are promising catalysts for ODS. However, current Ti-MOFs suffer from severe diffusion limitations caused by the size mismatch between sole micropores and bulky sulfur compounds, leading to poor ODS performance. Here, a facile method of intraparticle ripening without any additive is developed to obtain hierarchically meso-microporous Ti-MIL-125 single crystals (Meso-Ti-MIL-125) for the first time. Such Meso-Ti-MIL-125 shows a BET surface area of 1401 m g and a mesoporous volume that is 1.7 times as high as that of the conventional Ti-MIL-125. Our novel Meso-Ti-MIL-125 exhibits excellent catalytic performance in the ODS of a series of bulky thiophenic sulfur compounds, completely removing benzothiophene (BT), dibenzothiophene (DBT), and 4,6-dimethyldibenzothiophene (DMDBT) from model fuels, which is, respectively, 2.4 times, 1.5 times, and 6.7 times higher than the removal achieved with conventional Ti-MIL-125. Such a facile synthetic strategy is envisioned to be applied in many kinds of crystalline materials, such as zeolites, for industrial production.

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Solid-gas Phase Preparation Method for Porous Molybdenum Trioxide

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Journal of Wuhan University of technology(materials Science) 2020年第3期35卷 495-500页

作者： REN Jie MU Shichun YANG Daohe LI Xuejing DONG Shengqi ZHU Junwei LIN Xianghai DONG Xuebin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Wuhan Construction Engineering Safety Supervision Station Wuhan 430015China School of Civil Engineering Wuhan Univer-sityWuhan 430072China

A novel solid-gas reaction preparation technology was used to adjust the composition and microstructure of the composite crystal materials by changing the preparation parameters. Compared with the commonly used sol-gel method, acid base neutralization sedimentation method, hydrothermal method, and gas phase deposition method, the technology was relatively simplified and the elemental composition was controllab.e, without the use of openings and additives. A kind of multi-element composite porous metal oxide was obtained by pre-intercalation and decarburization. In order to increase the porosity of MoO3 material and promote the adsorption and diffusion of reactant molecules, the microstructure of MoO3 was studied. The preparation process of porous molybdenum trioxide by solid gas combination process was discussed, which provides an innovative idea for the design and preparation of new materials with a large specific surface area and other desirable properties.

关键词： molybdenum trioxide porous structure solid-gas phase method synthetic

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Controlling atomic phosphorous-mounting surfaces of ultrafine W_(2)C nanoislands monodispersed on the carbon frameworks for enhanced hydrogen evolution

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Chinese Journal of Catalysis 2021年第10期42卷 1798-1807页

作者： Xiangyong Zhang Tianying Liu Ting Guo Xueying Han Zongyun Mu Qiang Chen Jiangmin Jiang Jing Yan Jiaren Yuan Dezhi Wang Zhuangzhi Wu Zongkui Kou School of Materials Science and Engineering Central South UniversityChangsha 410083HunanChina State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina School of Physics and Electronic Engineering Jiangsu UniversityZhenjiang 212013JiangsuChina

Controllab.y mounting foreign atoms on the surfaces of earth-abundant electrocatalysts strongly improve their surface electronic properties for optimizing the catalytic performance of surficial sites to an unusual level,and provides a good platform to gain deep insights into catalytic *** present work describes,employing ultrafine W2C nanoislands(average size:2.3 nm)monodispersed on the N,P dual-doped carbon frameworks as a model system,how to regulate the atomic phosphorous-mounting effect on the surfaces of W_(2)C to derive an active and stable P-mounting W_(2)C(WCP)catalyst for both acidic and alkaline hydrogen evolution reaction(HER).Since in situ phosphorus substitution into carbon sites of preformed W_(2)C nanoislands gradually proceeds from surfaces to solids,so that using a proper amount of phosphorus sources can readily control the surface mounting level to avoid the mass P-doping into the *** this way,the activity per active site of WCP catalyst with robust stability can be optimized to 0.07 and 0.56 H_(2 )s^(-1) at-200 mV overpotential in acid and base,respectively,which reach up to the several-fold of pure-phase W_(2)C(0.01 and 0.05 H_(2) s^(-1)).Theoretical investigations suggest that compared with solid P doping,the P mounting on W_(2)C surface can more remarkably enhance its metallicity and decrease the hydrogen release *** finding disclosed a key correlation between surface foreign atom-mounting and catalytic activity,and suggested a logical extension to other earth-abundant catalysts for various catalytic reactions.

关键词： Tungsten carbide Doping Surficial engineering Hydrogen evolution reaction Electrocatalyst

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ZnxCd1–xS quantum dot with enhanced photocatalytic H2-production performance

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Chinese Journal of Catalysis 2021年第1期42卷 15-24页

作者： Rongrong Gao Bei Cheng Jiajie Fan Jiaguo Yu Wingkei Ho State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001HenanChina Department of Science and Environmental Studies The Education University of Hong KongHong KongChina

H2 is an important energy carrier for replacing fossil fuel in the future due to its high energy density and environmental *** a sustainable H2-generation method,photocatalytic H2 production by water splitting has attracted much ***,oil-soluble ZnxCd1-xS quantum dot(ZCS QD)with a uniform particle size distribution were prepared by a hot-injection ***,no photocatalytic H2-production activity was observed for the oil-soluble ZCS QD due to its ***,the oil-soluble ZCS QD was converted into a water-soluble ZCS QD by a ligand-exchange *** water-soluble ZCS QD exhibited excellent photocatalytic H2-production performance in the presence of glycerin and Ni^2+,with an apparent quantum efficiency of 15.9%under irradiation of 420 nm ***,the photocatalytic H2-generation activity of the ZCS QD was~10.7 times higher than that of the ZnxCd1-xS relative samples prepared by the conventional co-precipitation *** work will inspire the design and fabrication of other semiconductor QD photocatalysts because QD exhibits excellent separation efficiency for photogenerated electron-hole pairs due to its small crystallite size.

关键词： ZnxCd1-xS Solid-solution photocatalyst Photocatalytic H2 production Oil-soluble quantum dot Water-oil soluble quantum dot

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Activating lattice oxygen of two-dimensional MnXn-1O2 MXenes via zero-dimensional graphene quantum dots for water oxidation

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Science China materials 2022年第11期65卷 3053-3061页

作者： Yiyuan Ma Yurong An Zhuo Xu Laifei Cheng Wenyu Yuan Science and Technology on Thermostructural Composite Materials Laboratory School of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072China State Key Laboratory of Solidification Processing School of Material Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy TechnologyInstitute for Advanced Energy MaterialsSchool of Materials Science and EngineeringShaanxi Normal UniversityXi’an 710119China Key Laboratory of Macromolecular Science of Shaanxi Province Key Laboratory of Applied Surface and Colloid ChemistrySchool of Chemistry&Chemical EngineeringShaanxi Normal UniversityXi’an 710062China

The poor oxygen evolution reaction(OER)activity of two-dimensional(2 D)transition metal carbides(MXenes)is a major obstacle to their application in highperformance water splitting and fuel cells due to the high energy barriers for the absorption of ***,we demonstrate that the lattice oxygen of M_(n)X_(n-1)O_(2)MXenes can be activated by 0 D graphene quantum dots(GQDs),thereby activating the OER via the lattice-oxygen oxidation mechanism(LOM)instead of the conventional adsorbate evolving *** pH-dependent OER activity of M_(n)X_(n-1)O_(2)@GQDs and ^(18)O isotope-lab.lling experiments with time-of-flight secondary-ion mass spectrometry(TOF-SIMS)provide the direct evidence of ***,the activated lattice oxygen amount can be controlled by the *** as-prepared 0 D/2 D Ti_(3)C_(2)O_(2)@GQDs heterostructure delivers a highly reduced overpotential of 390 mV(bare Ti_(3)C_(2)O_(2):530 mV)at a benchmark current density of 10 mA cm^(-2).Through optimizing the thickness and the additional conductive substrate,the overpotential at 10 mA cm^(-2)decreases to 250 mV,while the Tafel slope is reduced to 39 mV dec^(-1);these values indicate the as-prepared heterostructure is superior to the state-of-the-art MXene-based OER *** work provides a new strategy to enhance the OER activity of M_(n)X_(n-1)O_(2)and extends the application of LOM from perovskite to MXenes.

关键词： graphene quantum dots lattice-oxygen activation oxygen evolution reaction water splitting heterostructure

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Peridynamic stress is the static first Piola-Kirchhoff Virial stress

arXiv

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arXiv 2022年

作者： Li, Jun Li, Shaofan Lai, Xin Liu, Lisheng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Department of Civil and Environmental Engineering University of California BerkeleyCA94720 United States Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics Wuhan University of Technology Wuhan430070 China

The peridynamic stress formula proposed by Lehoucq and Silling [1, 2] is cumbersome to be implemented in numerical computations. Here, we show that the peridynamic stress tensor has the exact mathematical expression as that of the first Piola-Kirchhoff static Virial stress originated from Irving-Kirkwood-Noll formalism [3, 4] through the Hardy-Murdoch procedure [5, 6], which offers a simple and clear expression for numerical calculations of peridynamic stress. Several numerical verifications have been carried out to validate the accuracy of proposed peridynamic stress formula in predicting the stress states in the vicinity of the crack tip and other sources of stress concentration. The peridynamic stress is evaluated within the bond-based peridynamics with prototype microelastic brittle (PMB) material model. It is found that the PMB material model may exhibit nonlinear constitutive behaviors at large deformations. The stress fields calculated through the proposed peridynamic stress formula show good agreements with finite element analysis results, analytical solutions, and experimental data, demonstrating the promising potential of derived peridynamic stress formula in simulating the stress states of problems with discontinuities, especially in the bond-based peridynamics. Copyright © 2022, The Authors. All rights reserved.

关键词： Continuum mechanics

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Proportion Dependent Osteogenic Activity of Electrospun Nano-Hydroxyapatite/Polylactic Acid Fiber Membrane in Vitro and in Vivo

SSRN

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SSRN 2022年

作者： Liang, Bangbang Feng, Tianyi Yuan, Xiaoting Zhao, Kang Li, Chengyu Han, Yingchao State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Biomedical Materials and Engineering Research Center of Hubei Province Wuhan University of Technology Wuhan430070 China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen Valley Foshan528200 China

Herein, nano-hydroxyapatite(nHAP) of 0-20wt% was incorporated in polylactic acid(PLA) to construct nHAP/PLA electrospun fiber membrane, and the effects of nHAP on the physicochemical properties and osteogenic activities were investigated, aiming to optimize the proportion of nHAP/PLA for a better bone repair effect. Results showed that nHAP was approximately evenly incorporated in PLA fiber and increased the fiber surface hydrophilicity. The composite membrane displayed a nHAP content-dependent mechanical property with the maximum enhancements of 29.1%, 113.2% and 45.8% in tensile strength, breaking elongation and Young’s modulus, respectively. Biological experiments demonstrated the nHAP content-dependent osteogenic activity of nHAP/PLA fiber membrane. The nHAP of 6-10wt% in membrane presented a significant promotion effect on the proliferation and differentiation of BMSCs. In vivo experiments of stacked implantation of membrane displayed the multilayer growth in pure PLA group due to the hydrophobicity of PLA resulting interlayer space and single-layer growth in nHAP/PLA group because of the hydrophilicity improved adhesion of layers. However, the 6-10wt%nHAP/PLA could promote cell recruitment and infiltration, and increase the osteogenesis with enhancements of 41% in BV/TV and 37% in BMD, respectively. Our study provides helpful supports for the preparation of composite electrospun membrane with improved osteogenic activity by optimizing the organic-inorganic proportion. © 2022, The Authors. All rights reserved.

关键词： Nanocomposites

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Machine-Learning Modeling of Elemental Ferroelectric Bismuth Monolayer

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Physical Review Letters 2024年第26期133卷 266103-266103页

作者： Yanxing Zhang Xinjian Ouyang Dangqi Fang Shaojie Hu Laijun Liu Dawei Wang School of Physics Henan Normal University Xinxiang 453007 China School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong University Xi’an 710049 China Key Lab of Micro-Nano Electronics and System Integration of Xi’an City Xi’an Jiaotong University Xi’an 710049 China MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter School of Physics Xi’an Jiaotong University Xi’an 710049 China Department of Physics Kyushu University 744 Motooka Fukuoka 812-8581 Japan Key Laboratory of Nonferrous Materials and New Processing Technology Ministry of Education College of Materials Science and Engineering Guilin University of Technology Guilin 541004 China

The bismuth monolayer has recently been experimentally identified as a novel platform for the investigation of two-dimensional single-element ferroelectric system. Here, we model the potential energy surface of a bismuth monolayer by employing a message-passing neural network and achieve an error smaller than 1.2 meV per atom. Empowered by the high accuracy and fast prediction of the machine learning model, we have embarked on in-depth and large-scale atomistic simulations. These explorations are tailored to understand the temperature-dependent phase transitions, with an emphasis on the difference between free-standing monolayers and those constrained by a substrate. Furthermore, with the large system used in the simulations, we are also able to observe ferroelectric domains within these systems and shed light on their intrinsic lattice thermal conductivity.

关键词： Ferroelectricity

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