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Density functional study on the oxygen evolution reaction mechanism of transition metal doped bimetallic NiCu phosphate surface

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Computational and Theoretical Chemistry 2025年 1250卷

作者： Hamdi Ikhwan Dzaki Ahmad Syaifullah Muhammad Arkan Nuruzzahran Nadhratun Naiim Mobarak Sasfan Arman Wella Fadjar Fathurrahman Ni Luh Wulan Septiani Adhitya Gandaryus Saputro Graduate Program of Engineering Physics Faculty of Industrial Technology Institut Teknologi Bandung Bandung West Java 40132 Indonesia PT. PLN (Persero) Indonesia Department of Chemical Sciences Faculty of Science and Technology Universiti Kebangsaan Malaysia 43600 UKM Bangi Selangor Darul Ehsan Malaysia Research Center for Quantum Physics National Research and Innovation Agency (BRIN) South Tangerang 15314 Indonesia Collaboration Research Center for Advanced Energy Materials BRIN - Institut Teknologi Bandung Bandung 40132 Indonesia Quantum and Nano Technology Research Group Bandung Institute of Technology Bandung 40132 Indonesia Research Centre for Nanoscience and Nanotechnology Institut Teknologi Bandung Bandung West Java 40132 Indonesia Research Center for Electronics National Research and Innovation Agency KST Samaun Samadikun Bandung 40135 Indonesia

We have explored the oxygen evolution reaction (OER) activity of both undoped nickel copper phosphate (NiCuPO) and transition metal-doped NiCuPO-M (M = Mn, Fe, Co) surfaces using periodic density functional theory (DFT)-based calculations. Our findings highlight that while the undoped NiCuPO surface exhibits a high overpotential of 0.98 V, the introduction of transition metal doping remarkably enhances the OER performance, reducing the overpotential to as low as 0.41 V in the Mn-doped case, outperforming the widely used IrO 2 catalyst. This enhancement is primarily due to a favorable shift in the d -band center, which increases O* adsorption strength and decreases the OER overpotential. Among the doped systems, Mn and Fe doping demonstrate the most substantial reductions in overpotential, underscoring their potential as efficient catalysts for OER applications.

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The thickness dependence of quantum oscillations in ferromagnetic Weyl metal SrRuO3

arXiv

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arXiv 2021年

作者： Kar, Uddipta Singh, Akhilesh Kr. Hsu, Yu-Te Lin, Chih-Yu Das, Bipul Cheng, Cheng-Tung Berben, M. Yang, Song Lin, Chun-Yen Hsu, Chia-Hung Wiedmann, S. Lee, Wei-Cheng Lee, Wei-Li Institute of Physics Academia Sinica Nankang Taipei11529 Taiwan Radboud University Toernooiveld 7 Nijmegen6525 ED Netherlands Department of Physics Applied Physics and Astronomy Binghamton University BinghamtonNY13902 United States Scientific Research Division National Synchrotron Radiation Research Center Hsinchu30076 Taiwan Nano Science and Technology Taiwan International Graduate Program Academia Sinica National Taiwan University Taiwan Radboud University Institute for Molecules and Materials Heyendaalseweg 135 Nijmegen6525 AJ Netherlands Department of Physics National Taiwan University Taipei10617 Taiwan

Quantum oscillations in resistivity and magnetization at high magnetic fields are a macroscopic fingerprint of the energy quantization due to the cyclotron motion of quasiparticles. In a thin Weyl semimetal, a unique thickness dependent Weyl-orbit quantum oscillation was proposed to exist, originating from a nonlocal cyclotron orbit via the electron tunneling between the top and bottom Fermi-arc surface states. Here, untwinned and high crystalline Weyl metal SrRuO3 thin films with different thicknesses were grown on miscut SrTiO3 (001) substrates. Magneto-transport measurements were carried out in magnetic fields up to 35 T, and quantum oscillations with different frequencies were observed and compared to the calculated band structure. In particular, we discovered a frequency F ≈ 30 T at low temperatures and above 3 T that corresponds to a small Fermi pocket with a light effective mass. Its oscillation amplitude appears to be at maximum for film thicknesses in a range of 10 to 20 nm, and the phase of the oscillation exhibits a systematic change with the film thickness. After isolating the well separated frequencies, the constructed Landau fan diagram shows an unusual concave downward curvature in the 1/µ0Hn-n curve, where n is the Landau level index. Based on the rigorous analysis of the thickness and field-orientation dependence of the quantum oscillations, the oscillation with F ≈ 30 T is attributed to be of surface origin, which is related to the Fermi-arc surface state originating from non-overlapping Weyl nodes projected on the film’s surface plane. Those findings can be understood within the framework of the Weyl-orbit quantum oscillation effect with non-adiabatic corrections. © 2021, CC BY-NC-ND.

关键词： Strontium titanates

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Front Cover: Pyromellitic-Diimide-Based Liquid Material Forming an Exciplex with Naphthalene (ChemPhotoChem 6/2023)

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ChemPhotoChem 2023年第6期7卷

作者： Yuya Tanabe Hiroki Tsutsui Dr. Shinya Matsuda Dr. So Shikita Prof. Takuma Yasuda Dr. Kyosuke Isoda Program in Advanced Materials Science Faculty of Engineering and Design Kagawa University 2217-20 Hayashi-cho Takamatsu Kagawa 761-0396 Japan Department of Applied Chemistry Graduate School of Engineering Kyushu University 744 Motooka Nishi-ku Fukuoka 819-0395 Japan Institute for Advanced Study Kyushu University 744 Motooka Nishi-ku Fukuoka 819-0395 Japan Health Research Institute National Institute of Advanced Industrial Science and Technology (AIST) 2217-14 Hayashi-cho Takamatsu Kagawa 761-0395 Japan Organic Materials Chemistry Group Sagami Chemical Research Institute 2743-1 Hayakawa Ayase Kanagawa 252-1193 Japan

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Efficient construction method for phase diagrams using uncertainty sampling

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Physical Review materials 2019年第3期3卷 033802-033802页

作者： Kei Terayama Ryo Tamura Yoshitaro Nose Hidenori Hiramatsu Hideo Hosono Yasushi Okuno Koji Tsuda RIKEN Center for Advanced Intelligence Project Tokyo 103-0027 Japan Medical Sciences Innovation Hub Program RIKEN Cluster for Science Technology and Innovation Hub Kanagawa 230-0045 Japan Graduate School of Medicine Kyoto University Kyoto 606-8507 Japan International Center for Materials Nanoarchitectonics (WPI-MANA) National Institute for Materials Science Ibaraki 305-0044 Japan Research and Services Division of Materials Data and Integrated System National Institute for Materials Science Ibaraki 305-0047 Japan Graduate School of Frontier Sciences University of Tokyo Chiba 277-8568 Japan Department of Materials Science and Engineering Kyoto University Kyoto 606-8501 Japan Laboratory for Materials and Structures Institute of Innovative Research Tokyo Institute of Technology Yokohama 226-8503 Japan Materials Research Center for Element Strategy Tokyo Institute of Technology Yokohama 226-8503 Japan

We develop a method to efficiently construct phase diagrams using machine learning. Uncertainty sampling (US) in active learning is utilized to intensively sample around phase boundaries. Here, we demonstrate constructions of three known experimental phase diagrams by the US approach. Compared with random sampling, the US approach decreases the number of sampling points to about 20%. In particular, the reduction rate is pronounced in more complicated phase diagrams. Furthermore, we show that using the US approach, undetected new phases can be rapidly found, and smaller numbers of initial sampling points are sufficient. Thus, we conclude that the US approach is useful to construct complicated phase diagrams from scratch and will be an essential tool in materials science.

关键词： Phase diagrams

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Incommensurate magnetic orders and topological Hall effect in the square-net centrosymmetric EuGa2Al2 system

arXiv

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arXiv 2021年

作者： Moya, Jaime M. Lei, Shiming Clements, Eleanor M. Kengle, Caitlin S. Sun, Stella Allen, Kevin Li, Qizhi Peng, Y.Y. Husain, Ali A. Mitrano, Matteo Krogstad, Matthew J. Osborn, Raymond Puthirath, Anand B. Chi, Songxue Debeer-Schmitt, L. Gaudet, J. Abbamonte, P. Lynn, Jeffrey W. Morosan, E. Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States NIST Center for Neutron Research National Institute of Standards and Technology GaithersburgMD20899 United States Department of Physics University of Illinois at Urbana-Champaign UrbanaIL United States International Center for Quantum Materials School of Physics Peking University BeijingCN-100871 China Department of Physics and Astronomy Quantum Matter Institute University of British Columbia VancouverBCV6T 1Z1 Canada Department of Physics Harvard University CambridgeMA02138 United States Materials Science Division Argonne National Laboratory LemontIL United States Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Neutron Scattering Division Oak Ridge National Laboratory Oak RidgeTN37831 United States Department of Materials Science and Eng. University of Maryland College ParkMD20742-2215 United States

Neutron diffraction on the centrosymmetric square-net magnet EuGa2Al2 reveals multiple incommensurate magnetic states (AFM1,2,3) in zero field. In applied field, a new magnetic phase (A) is identified from magnetization and transport measurements, bounded by two of the µ0H = 0 incommensurate magnetic phases (AFM1,helical and AFM3, cycloidal) with different moment orientations. Moreover, magneto-transport measurements indicate the presence of a topological Hall effect, with maximum values centered in the A phase. Together, these results render EuGa2Al2 a material with non-coplanar or topological spin texture in applied field. X-ray diffraction reveals an out-of-plane (OOP) charge density wave (CDW) below TCDW ∼ 50 K while the magnetic propagation vector lies in plane below TN = 19.5 K. Together these data point to a new route to realizing in-plane non-collinear spin textures through an OOP CDW. In turn, these non-collinear spin textures may be unstable against the formation of topological spin textures in an applied field. © 2021, CC BY.

关键词： Topology

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Pulmonary Disease Pattern Recognition on X-Ray Radiography Image Using Artificial Neural Network (ANN) Method

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Journal of Physics: Conference Series 2020年第1期1505卷

作者： N Fitriyah L D Kurniawati E Purwanti S D Astuti Department of Physics Faculty of Science and Technology Universitas Airlangga Surabaya Indonesia 60115 Biomedical Engineering Study Program Faculty of Science and Technology Universitas Airlangga Surabaya Indonesia 60115 Department of Biomedical Engineering Post-Graduate Program Faculty of Science and Technology Universitas Airlangga Surabaya Indonesia 60115

This research aims to recognize the pattern of pulmonary disease on x-ray radiography image using artificial neural network (ANN) method. The images, which were used such as images of healthy pulmonary, pulmonary tuberculosis, and pulmonary tumour. Pattern recognition was using an extraction feature of GLCM (Gray Level Co-occurrence Matrix) and back propagation method. Before being identified, the images were processed by median filter and adaptive histogram equalization. The GLCM features that used were homogeneity, energy, contrast, variance and correlation. The parameters were learning rate and hidden layer. Learning rate was 0.3 and hidden layer was 25. Back propagation training showed 100% accuracy, which all of 44 images were used had been successfully identified. From the result, the healthy pulmonary showed 60% accuracy, 83.3% for pulmonary tuberculosis and 100% for pulmonary tumor. Hence, the overall result showed 81.25% accuracy, which 13 of 16 images had been successfully identified. From these result, extraction feature of GLCM using back propagation method was capable to recognize the pattern of pulmonary disease. However, due to narrow range of the feature, this application may not be used optimally for comparing features in every category of images. Therefore, the further research is needed to determine the best features and parameters of training back propagation.

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Chiral Phonons with Giant Magnetic Moments in a Topological Crystalline Insulator

arXiv

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arXiv 2022年

作者： Hernandez, Felix G.G. Baydin, Andrey Chaudhary, Swati Tay, Fuyang Katayama, Ikufumi Takeda, Jun Nojiri, Hiroyuki Okazaki, Anderson K. Rappl, Paulo H.O. Abramof, Eduardo Rodriguez-Vega, Martin Fiete, Gregory A. Kono, Junichiro Instituto de Física Universidade de São Paulo SP São Paulo05508-090 Brazil Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics The University of Texas at Austin AustinTX78712 United States Department of Physics Northeastern University BostonMA02115 United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics Graduate School of Engineering Science Yokohama National University Yokohama240-8501 Japan Institute for Materials Research Tohoku University Sendai980-8577 Japan Instituto Nacional de Pesquisas Espaciais SP São José dos Campos12201-970 Brazil Department of Physics and Astronomy Rice University HoustonTX77005 United States Department of Material Science and NanoEngineering Rice University HoustonTX77005 United States

We have studied the magnetic response of transverse optical phonons in Pb1−xSnxTe films. Polarization-dependent terahertz magnetospectroscopy measurements revealed Zeeman splittings and diamagnetic shifts, demonstrating that these phonon modes become chiral in magnetic fields. Films in the topological crystalline insulator phase (x > 0.32) exhibited magnetic moment values that are larger than those for topologically trivial films (x Copyright © 2022, The Authors. All rights reserved.

关键词： Phonons

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Influence of Magnetic Fields on Electrochemical Reactions of Redox Cofactor Solutions

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Angewandte Chemie 2021年第33期133卷

作者： Jimin Park Florian Koehler Georgios Varnavides Marc-Joseph Antonini Prof. Dr. Polina Anikeeva Department of Materials Science and Engineering Massachusetts Institute of Technology Cambridge MA 02139 USA Research Laboratory of Electronics and McGovern Institute for Brain Research Massachusetts Institute of Technology Cambridge MA 02139 USA Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology Cambridge MA 02139 USA Harvard/MIT Health Science & Technology Graduate Program Cambridge MA 02139 USA Department of Brain and Cognitive Sciences Massachusetts Institute of Technology Cambridge MA 02139 USA

Redox cofactors mediate many enzymatic processes and are increasingly employed in biomedical and energy applications. Exploring the influence of external magnetic fields on redox cofactor chemistry can enhance our understanding of magnetic-field-sensitive biological processes and allow the application of magnetic fields to modulate redox reactions involving cofactors. Through a combination of experiments and modeling, we investigate the influence of magnetic fields on electrochemical reactions in redox cofactor solutions. By employing flavin mononucleotide (FMN) cofactor as a model system, we characterize magnetically induced changes in Faradaic currents. We find that radical pair intermediates have negligible influence on current increases in FMN solution upon application of a magnetic field. The dominant mechanism underlying the observed current increases is the magneto-hydrodynamic effect. We extend our analyses to other diffusion-limited electrochemical reactions of redox cofactor solutions and arrive at similar conclusions, highlighting the opportunity to use this framework in redox cofactor chemistry.

关键词： electrochemistry magnetic field effects magneto-hydrodynamic effect radicals redox cofactors

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A Photo- and Thermo-Driven Azoarene-Based Circularly Polarized Luminescence Molecular Switch in a Liquid Crystal Host

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Angewandte Chemie 2023年第48期135卷

作者： Wenxin Kang Yuqi Tang Xianyu Meng Siyang Lin Xinfang Zhang Prof. Jinbao Guo Prof. Quan Li Key Laboratory of Carbon Fibers and Functional Polymers Ministry of Education and College of Materials Science and Engineering Beijing University of Chemical Technology Beijing 100029 China Contribution: Investigation (lead) Writing - original draft (equal) Writing - review & editing (supporting) Institute of Advanced Materials and School of Chemistry and Chemical Engineering Southeast University Nanjing 211189 China Contribution: Investigation (supporting) Writing - original draft (supporting) Writing - review & editing (supporting) Materials Science Graduate Program Kent State University Kent OH 44242 USA Contribution: Conceptualization (equal) Funding acquisition (equal) Investigation (supporting) Project administration (lead) Writing - original draft (lead) Writing - review & editing (equal) Contribution: Conceptualization (equal) Funding acquisition (equal) Investigation (supporting) Supervision (lead) Writing - original draft (supporting) Writing - review & editing (equal)

The development of chiral optical active materials with switchable circularly polarized luminescence (CPL) signals remains a challenge. Here an azoarene-based circularly polarized luminescence molecular switch, ( S, R, S )-switch 1 and ( R, R, R )-switch 2 , are designed and prepared with an ( R )-binaphthyl azo group as a chiral photosensitive moiety and two ( S )- or ( R )-binaphthyl fluorescent molecules with opposite or the same handedness as chiral fluorescent moieties. Both switches exhibit reversible trans/cis isomerization when irradiated by 365 nm UV light and 520 nm green light in solvent and liquid crystal (LC) media. In contrast with the control ( R, R, R )-switch 2 , when switch 1 is doped into nematic LCs, polarization inversion and switching-off of the CPL signals are achieved in the resultant helical superstructure upon irradiation with 365 nm UV and 520 nm green light, respectively. Meanwhile, the fluorescence intensity of the system is basically unchanged during this switching process. In particular, these variations of the CPL signals could be recovered after heating, realizing the true sense of CPL reversible switching. Taking advantage of the unique CPL switching, the proof-of-concept for “a dual-optical information encryption system” based on the above CPL active material is demonstrated.

关键词： Chirality Inversion Cholesteric Liquid Crystal Circularly Polarized Luminescence Information Encryption Molecular Switch

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Electrically driven programmable phase-change meta-switch reaching 80% efficiency

arXiv

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arXiv 2021年

作者： Abdollahramezani, Sajjad Hemmatyar, Omid Taghinejad, Mohammad Taghinejad, Hossein Krasnok, Alex Eftekhar, Ali A. Teichrib, Christian Deshmukh, Sanchit El-Sayed, Mostafa Pop, Eric Wuttig, Matthias Alù, Andrea Cai, Wenshan Adibi, Ali School of Electrical and Computer Engineering Georgia Institute of Technology 778 Atlantic Drive NW AtlantaGA30332-0250 United States Photonics Initiative Advanced Science Research Center City University of New York New YorkNY10031 United States Department of Electrical Engineering Precourt Institute for Energy Stanford University StanfordCA94305 United States Laser Dynamics Laboratory School of Chemistry and Biochemistry Georgia Institute of Technology AtlantaGA30332-0400 United States George W. Woodruff School of Mechanical Engineering Georgia Institute of Technology AtlantaGA30332-0405 United States Physikalisches Institut IA RWTH Aachen Sommerfeldstrasse 14 Aachen52074 Germany Physics Program Graduate Center City University of New York New YorkNY10016 United States School of Materials Science and Engineering Georgia Institute of Technology 801 Ferst Drive NW AtlantaGA30332-0295 United States

Despite recent advances in active metaoptics, efficient wide dynamic range combined with highspeed reconfigurable solutions is still elusive. Phase-change materials (PCMs) offer a compelling platform for metasurface optical elements, owing to the large index contrast and fast yet stable phase transition properties. Here, we experimentally demonstrate an in situ electrically driven reprogrammable metasurface by harnessing the unique properties of a phase-change chalcogenide alloy, Ge2Sb2Te5 (GST), in order to realize non-volatile, reversible, multilevel, fast, and pronounced optical modulation in the near-infrared spectral range. Co-optimized through a multiphysics analysis, we integrate an efficient heterostructure resistive microheater that indirectly heats and transforms the embedded GST film without compromising the optical performance of the metasurface even after several reversible phase transitions. A hybrid plasmonic-PCM meta-switch with a record eleven-fold change in the reectance (an absolute reectance contrast reaching 80%), unprecedented quasi-continuous spectral tuning over 250 nm, and operation speed that can potentially reach a few kHz is presented. Our work represents a significant step towards the development of fully integrable dynamic metasurfaces and their potential for beamforming applications. © 2021, CC BY.

关键词： Phase change materials

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