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Atomistic insights into highly active reconstructed edges of monolayer 2H-WSe2 photocatalyst (vol 13, 1256, 2022)

NATURE COMMUNICATIONS 2022年第1期13卷 1256-1256页

作者： Qorbani, Mohammad Sabbah, Amr Lai, Ying-Ren Kholimatussadiah, Septia Quadir, Shaham Huang, Chih-Yang Shown, Indrajit Huang, Yi-Fan Hayashi, Michitoshi Chen, Kuei-Hsien Chen, Li-Chyong Center for Condensed Matter Sciences National Taiwan University Taipei 10617 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei 10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei 10617 Taiwan On leave from Tabbin Institute for Metallurgical Studies Tabbin Helwan 109 Cairo 11421 Egypt Department of Physics National Taiwan University Taipei 10617 Taiwan Nano Science and Technology Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Institute of Physics Academia Sinica Taipei 11529 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Physics National Central University Taoyuan City 32001 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei 10617 Taiwan Department of Chemistry Hindustan Institute of Technology and Science Chennai 603103 India

Ascertaining the function of in-plane intrinsic defects and edge atoms is necessary for developing efficient low-dimensional photocatalysts. We report the wireless photocatalytic CO2 reduction to CH4 over reconstructed edge atoms of monolayer 2H-WSe2 artificial leaves. Our first-principles calculations demonstrate that reconstructed and imperfect edge configurations enable CO2 binding to form linear and bent molecules. Experimental results show that the solar-to-fuel quantum efficiency is a reciprocal function of the flake size. It also indicates that the consumed electron rate per edge atom is two orders of magnitude larger than the in-plane intrinsic defects. Further, nanoscale redox mapping at the monolayer WSe2–liquid interface confirms that the edge is the most preferred region for charge transfer. Our results pave the way for designing a new class of monolayer transition metal dichalcogenides with reconstructed edges as a non-precious co-catalyst for wired or wireless hydrogen evolution or CO2 reduction reactions. Systematically study of in-plane intrinsic defects and edge atoms is important to guide the design of low-dimensional photocatalysts. Here the authors investigate photocatalytic CO2 reduction to CH4 over reconstructed edge atoms of monolayer semiconducting WSe2.

关键词： Photocatalysis Two-dimensional materials Photocatalysis

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The investigation of the physical properties and bandgap engineering of the antimony trirutile phase-based magnesium under hydrostatic pressure

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Inorganic Chemistry Communications 2025年 179卷

作者： Rania Charif Rachid Makhloufi Oumnia Racha Selmi Sarah Chaba Mouna Wahidullah Khan Laboratory of Applied Chemistry (LCA) University of Biskra P.O. Box 145 07000 Biskra Algeria Department of Materials Science Dr. Yahia Fares University Algeria Post Graduate Program of Materials Science UFRGS Porto Alegre RS 91501-970 Brazil

The trirutile structure holds significant potential for use in affordable photovoltaic and optoelectronic devices. This manuscript examines MgSb 2 O 6 material structural, thermodynamic, electronic, optical, and mechanical properties utilizing density functional theory (DFT) simulations. Additionally, we investigate the effects of hydrostatic pressure ranging from 0 to 70 GPa on these physical properties. Our study presents the first theoretical framework for analyzing the behaviour of MgSb 2 O 6 under pressure, offering valuable insights into its properties. The compound retains a tetragonal crystal structure across this pressure range, and the derived lattice constants align with those reported in other experimental studies. Moreover, the thermal properties of the MgSb 2 O 6 compound have been determined, including enthalpy, free energy, heat capacity, entropy, and Debye temperature, which can support future experimental and theoretical investigations of this material. Due to their high Debye temperatures, the components under study exhibit relatively high melting points. The electronic density of states (DOS) and electronic band structures were evaluated with the GGA-PBE exchange correlation function, the results reveal that the direct (Γ-Γ) energy bandgap value increases and shifts in the ultraviolet spectrum by applying pressures from 0 to 70 GPa. The optical properties of the MgSb 2 O 6 compound are described in detail, including dielectric function, absorption, reflection, conductivity, and refractive index, which highlight the potential of this material for optoelectronic and engineering applications. The increase in the elastic modulus value indicates that MgSb 2 O 6 becomes stiffer under stress. The Poisson’s and Pugh’s ratios also show that the compound transforms from brittle to ductile when pressure is applied. Pressure significantly affects this material’s anisotropy factor, causing deviations from a spherical shape. This discovery brings up interestin

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Surfactant protein D inhibits lipid-laden foamy macrophages and lung inflammation in chronic obstructive pulmonary disease

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Cellular & Molecular Immunology 2023年第1期20卷 38-50页

作者： Miao-Hsi Hsieh Pei-Chi Chen Han-Yin Hsu Jui-Chang Liu Yu-Sheng Ho Yuh Jyh Lin Chin-Wei Kuo Wen-Shuo Kuo Hui-Fang Kao Shulhn-Der Wang Zhi-Gang Liu Lawrence Shih-Hsin Wu Jiu-Yao Wang Center for Allergy Immunologyand Microbiome(A.I.M.)China Medical University HospitalTaichungTaiwanChina Graduate Institute of Basic Medical Sciences College of MedicineNational Cheng Kung UniversityTainanTaiwanChina Department of Nursing National Tainan Junior College of NursingTainanTaiwanChina Graduate Institute of Biochemistry and Molecular Biology College of MedicineNational Cheng Kung UniversityTainanTaiwanChina Department of Pediatrics National Cheng Kung University HospitalTainanTaiwanChina Division of Pulmonary Medicine Department of Internal MedicineNational Cheng Kung University HospitalCollege of MedicineNational Cheng Kung UniversityTainanTaiwanChina Institute of Clinical Medicine College of MedicineNational Cheng Kung UniversityTainanTaiwanChina School of Chemistry and Materials Science Nanjing University of Information Science and TechnologyNanjingChina School of Post-Baccalaureate Chinese Medicine China Medical UniversityTaichungTaiwanChina Department of Respirology and Allergy Third Affiliated Hospital of Shenzhen UniversityShenzhenChina Institute of Biomedical Sciences China Medical UniversityTaichungTaiwanChina Department of Allergy Immunologyand Rheumatology(AIR)China Medical University Children’s HospitalTaichungTaiwanChina

Increased levels of surfactant protein D (SP-D) and lipid-laden foamy macrophages (FMs) are frequently found under oxidative stress conditions and/or in patients with chronic obstructive pulmonary disease (COPD) who are also chronically exposed to cigarette smoke (CS). However, the roles and molecular mechanisms of SP-D and FMs in COPD have not yet been determined. In this study, increased levels of SP-D were found in the bronchoalveolar lavage fluid (BALF) and sera of ozone- and CS-exposed mice. Furthermore, SP-D-knockout mice showed increased lipid-laden FMs and airway inflammation caused by ozone and CS exposure, similar to that exhibited by our study cohort of chronic smokers and COPD patients. We also showed that an exogenous recombinant fragment of human SP-D (rfhSP-D) prevented the formation of oxidized low-density lipoprotein (oxLDL)-induced FMs in vitro and reversed the airway inflammation and emphysematous changes caused by oxidative stress and CS exposure in vivo. SP-D upregulated bone marrow-derived macrophage (BMDM) expression of genes involved in countering the oxidative stress and lipid metabolism perturbations induced by CS and oxLDL. Our study demonstrates the crucial roles of SP-D in the lipid homeostasis of dysfunctional alveolar macrophages caused by ozone and CS exposure in experimental mouse emphysema, which may provide a novel opportunity for the clinical application of SP-D in patients with COPD.

关键词： Alveolar macrophages Chronic obstructive pulmonary diseases Surfactant protein D Lipid metabolism Ozone Cigarettes

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Hybrid descriptor definition for content based image classification using fusion of handcrafted features to convolutional neural network features

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International Journal of Information technology (Singapore) 2021年第4期13卷 1365-1374页

作者： Das, Rik Kumari, Khusbu De, Sourav Manjhi, P.K. Thepade, Sudeep Department of Post Graduate Program in Information Technology Xavier Institute of Social Service Ranchi Jharkhand India Department of Computer Applications Yogoda Satsanga Mahavidyalaya Ranchi Jharkhand India Department of Computer Science & Engineering Cooch Behar Government Engineering College Cooch Behar India Department of Mathematics Vinoba Bhave University Hazaribag Jharkhand India Department of Computer Engineering Pimpri Chinchwad College of Engineering Pune India

The efficacy of content-based image classification is dependent on the richness of the feature vectors extracted from the image data. Traditional feature extraction techniques highlight single low level image characteristics like shape, size, texture, color etc. for feature generation. The process often fails to extract meaningful descriptors since considering a single image characteristic will ignore other rich properties of image contents. Mass adoption of Convolutional Neural Network (CNN) has significantly improved classification performances for content-based image data. Recent literature has documented high level of precision for image classification by carrying out transfer learning with open source pre trained Convolutional Neural Network (CNN). However, the concept of transfer learning experiences major setback in case of limited training data due to overfitting of training instances during finetuning. This work has identified this challenge and has attempted to capture probability distribution of input images to a pre trained Convolution Neural Network by utilizing it as a fixed weight feature extractor. The proposed approach has addressed the overfitting problem by removing the finetuning step involved in transfer learning. Further investigation on robust descriptor definition is carried out by concatenating the pre-trained CNN features to handcrafted features. The hybrid architecture has encouraging outcomes that have outclassed the classification accuracies of state-of-the-art handcrafted techniques. © 2021, Bharati Vidyapeeth's Institute of Computer Applications and Management.

关键词： Augmented feature learning Feature fusion Handcrafted features Image classification Pre trained Convolutional Neural Network (CNN) Representation learning

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Chemical Structures and Stability of Amine Plasma Polymers Deposited on Porous Hydroxyapatite Artificial Bone with Bipolar Pulsed Discharges

SSRN

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SSRN 2024年

作者： Harumningtyas, Anjar Anggraini Ito, Tomoko Michlíček, Miroslav Kodama, Joe Nečas, David Kita, Hidekazu Kaito, Takashi Zajíčková, Lenka Hamaguchi, Satoshi International Priority Graduate Program on Applied and Engineering Physics Division of Precision Engineering and Applied Physics Osaka University 2-1 Yamadaoka Suita Osaka565-0871 Japan Division of Materials and Manufacturing Science Graduate School of Engineering Osaka University 2-1 Yamadaoka Suita Osaka565-0871 Japan Jalan Babarsari Kotak Pos 6101 ykbb Yogyakarta55281 Indonesia Department of Condensed Matter Physics Faculty of Science Masaryk University Kotlarska 2 Brno61137 Czech Republic Department of Orthopaedic Surgery Osaka University Graduate School of Medicine Osaka565-0871 Japan CEITEC Central European Institute of Technology Brno University of Technology Purkyňova 123 Brno61200 Czech Republic

A recent in vivo study by Kodama et al. shows that porous artificial bones coated with aminecontaining polymers deposited in a plasma-enhanced chemical vapour deposition (PECVD) process with high-voltage, low-frequency bipolar pulsed discharges significantly enhanced bone regeneration. This article reports the chemical and physical properties of amine plasma polymers (PPs) formed under the same deposition conditions, including the film stability for up to two months, the effects of sterilization on the chemical compositions of the films, and the penetration of amine PPs into the inner surfaces of interconnected microscopic pores of the amine-PP-coated porous artificial bone. It was found that, immediately after the plasma polymerization process, approximately 15% of nitrogen atoms on the surface of the deposited amine PP formed primary amines but the number decreased to approximately 5% over one month if the sample was exposed to ambient air or sterilized by autoclaving or ethylene oxide gas. Nitriles ( –CN) were also detected in the deposited amine PPs. Molecular dynamics simulations of simplified deposition processes suggest that the observed nitriles were likely to be formed by the incorporation of gas-phase cyano radicals that were also observed in the experiments of this study. © 2024, The Authors. All rights reserved.

关键词： Hydroxyapatite

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Synthesized Tetrakis (2-Oxy Benzylidene ) -Hyroanthracen-2-Yloxy Zinc and Cobalt (Ii) Phthalocyanines: Structural, Dft and Sem Eds Study

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SSRN 2024年

作者： Sener, Sevil Cavdan, Seda Erdem Acar-Selcuki, Nursel Kaya, Dogan Ekicibil, Ahmet Department of Chemical Technology Program Aliaga Vocational School Ege University Izmir Turkey Department of Chemistry Faculty of Science Ege University Bornova IzmirTR-35100 Turkey Department of Physics Faculty of Art and Sciences Cukurova University Adana Turkey Department of Advance Materials and Nanotechnology Graduate School of Sciences Cukurova University Adana Turkey Department of Bioengeeniring Faculty of Engeeniring Ege University Izmir Turkey

The Synthesis reaction, define structure, spectroscopic, and binding properties of newly Zn(II) and Co(II) phthalocyanine (Pc) complexes, denoted as Co-Pc (4) and Zn-Pc (5), respectively, containing two (2-oxybenzylidene) anthracene-dione groups, are described. Following the synthesis 3-[(6-hydroxy-9,10-dihydroanthracen-2-yloxy)phthalonitrile] 3, Zinc Phthalocyanine (Zn-Pc) 4 and Cobalt Phthalocyanine (Co-Pc) 5 were subsequently prepared via chemical reaction with zinc and cobalt salts in dimethylformamide (DMF) under heat and vacuum conditions. SEM image analysis confirmed homogen formation for both Zn-Pc and Co-Pc compounds with the average size of 470 μm and 69 μm, respectively. Compounds 3, 4, and were characterized through percent quantity analysis of elements, Ultraviole-Visible is spectroscopy, Fourier Transform-Infrared Spectroscopy, 1H-Nucleer Magnetic Resonans Spectroscopy, and Q-TOF MS. Besides, Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) calculations were performed to inquire into the structural and electronic effects of compounds 4 and 5. To date, many phthalocyanine compounds have been synthesized. In this research the synthesis of Compound 4 with corrosion inhibitors properties is very important in this respect. © 2024, The Authors. All rights reserved.

关键词： Density functional theory

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Thermomechanical Behavior and Corrosion Resistance of a 316 L Austenitic Stainless Steel

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materials sciences and Applications 2020年第4期11卷 217-233页

作者： Rafael P. Ferreira Carmem C. F. Nascimento Gedeon S. Reis Eden S. Silva Samuel F. Rodrigues Graduate Program in Materials Engineering Federal Institute of Education Science and Technology of Maranhao (IFMA) Sao Luis Brazil

Hot-formed components are constantly exposed to hostile environments with corrosive substances. Microstructural changes caused by thermomechanical processing can be predicted to increase the corrosion resistance of austenitic stainless steels. The objective of this study is to understand the relationship between the dynamic softening mechanisms and corrosion resistance, thus optimizing the hot-forming process. In the current work, the dynamic recrystallization (DRX) behavior of AISI 316 L austenitic stainless steel was studied in the temperature range of 1273 - 1423 K and strain-rate range of 0.1 - 5.0 s-1 using physical simulation. Subsequently, potentiodynamic polarization tests and scanning electron microscopy were performed on the hot-deformed samples to investigate the influence of temperature and strain-rate on the corrosion resistance and mechanical properties. The results indicated that the DRX fractions increased under low-temperature and high strain-rate conditions, resulting in grain refinement. The potentiodynamic polarization tests indicated that the dynamically recovered samples demonstrated high resistance to corrosion compared with the DRX samples. The best route found for the investigated alloy was for the strain to be applied at a temperature of 1423 K and a strain rate of 0.1 s-1.

关键词： 316 L Austenitic Stainless Steel Softening Phenomena Corrosion

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Activated carbon derived from coconut shell chars for use as a cathode material in aluminium-ion batteries 15

Activated carbon derived from coconut shell chars for use as...

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15th Siam Physics Congress, SPC 2020

作者： Thanwisai, P. Phuenhinlad, P. Chaiyapo, N. Kanaphan, Y. Nash, J. Chotsuwan, C. Rattana-Amron, T. Klamchuen, A. Meethong, N. Department of Physics Faculty of Science Khon Kaen University Khon Kaen40002 Thailand Materials Science and Nanotechnology Program Department of Physics Faculty of Science Khon Kaen University Khon Kaen40002 Thailand The Graduate School Udon Thani Rajabhat University Udon Thani41000 Thailand National Science and Technology Development Agency Pathumthani12120 Thailand NANOTEC-KKU RNN on Nanomaterials Research and Innovation for Energy Khon Kaen University Khon Kaen40002 Thailand

Aluminium-ion batteries (AIBs) are a promising energy storage system due to their significant advantages of low cost, high anode capacity and safety. Nevertheless, the critical challenge limiting AIB performance is an inadequate cathode capacity that diminishes their cell energy density. To overcome this limitation, it is important to develop novel cathode materials with high cathode capacity for AIBs. Herein, we report an activated carbon derived from coconut shell chars for use as a cathode material in AIBs. The activated carbon was synthesized via KOH activation and carbonization. The prepared cathode material exhibits a high specific capacity of 38 mAh g-1 at a high current density of 1 A g-1 due to its high specific surface area of 2686 m2 g-1, which is beneficial for chloroaluminate-ion accommodation. This result indicates that the activated carbon derived from coconut shell chars with its high surface area is electrochemically active and is likely to be a promising cathode material for AIBs. © Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence.

关键词： Cathodes

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Magnesium/Nano-hydroxyapatite Composite for Bone Reconstruction: The Effect of Processing Method

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Journal of Bionic Engineering 2020年第1期17卷 92-99页

作者： Mohammad Khodaei Farahnaz Nejatidanesh Mohammad Javad Shirani Srinivasan Iyengar Hossein Sina Omid Savabi Department of Materials Science and Engineering Golpayegan University of TechnologyGolpayegan ***Iran Dental Materials Research Center Dental Research InstituteSchool of DentistryIsfahan University of Medical SciencesIsfahan ***Iran Post graduate student of Prosthodontics Student Research CommitteeSchool of DentistryIsfahan University of Medical SciencesIsfahan ***Iran Materials Engineering Division Faculty of EngineeringLund UniversityLund 11822100Sweden European Spallation Source ERIC Lund 17622100Sweden Dental Research Center Dental Research InstituteSchool of DentistryIsfahan University of Medical SciencesIsfahan ***Iran

Nano-ceramic particles can serve as reinforcing agents for metallic materials to improve their mechanical ***,it is important to ensure chemical compatibility between the matrix and *** the present study,magnesium composites with and without nano-hydroxyapatite(nHA)particles were fabricated for bone reconstruction *** different techniques were used,Conventional Sintering(CS)of powder compacts and Spark Plasma Sintering(SPS)of pre-compacted *** showed that a 10 wt%addition of nHA particles to magnesium,followed by SPS improved the compression strength by 27%.CS did not lead to any significant improvement compared to SPS processing.X-ray diffraction data after CS revealed the formation of unfavorable phases due to chemical reactions between nHA particles and the magnesium matrix,while these phases were absent after SPS *** mechanical properties of the specimens fabricated by CS were much inferior to those processed using *** shorter processing time associated with SPS leaded to reduced interaction between nHA particles and the Mg-matrix,compared to CS.

关键词： magnesium nano-hydroxyapatite composite materials in situ reaction biomedical-materials

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Addressing challenges for operating electrochemical solar fuels technologies under variable and diurnal conditions

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Frontiers in Energy Research 2024年 12卷

作者： Yap, Kyra M. K. Lee, Sol A. Kistler, Tobias A. Collins, Darci K. Warren, Emily L. Atwater, Harry A. Jaramillo, Thomas F. Xiang, Chengxiang Nielander, Adam C. Department of Chemical Engineering Stanford University StanfordCA United States SUNCAT Center for Interface Science and Catalysis SLAC National Accelerator Laboratory Menlo ParkCA United States Department of Applied Physics and Materials Science California Institute of Technology PasadenaCA United States Chemical Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA United States Chemistry and Nanoscience Center National Renewable Energy Laboratory GoldenCO United States Advanced Energy Systems Graduate Program Colorado School of Mines GoldenCO United States

The outdoor operation of electrochemical solar fuels devices must contend with challenges presented by the cycles of solar irradiance, temperature, and other meteorological factors. Herein, we discuss challenges associated with these fluctuations presented over three timescales, including the effects of diurnal cycling over the course of many days, a single diurnal cycle over the course of hours, and meteorological phenomena that cause fluctuations on the order of seconds to minutes. We also highlight both reaction-independent and reaction-specific effects of variable conditions for the hydrogen evolution reaction and CO2 reduction reaction. We identify key areas of research for advancing the outdoor operation of solar fuels technology and highlight the need for metrics and benchmarks to enable the comparison of diurnal studies across systems and geographical locations. Copyright © 2024 Yap, Lee, Kistler, Collins, Warren, Atwater, Jaramillo, Xiang and Nielander.

关键词： Hydrogen fuels

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