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Functionalization, Properties and Applications of Hydrogenated Two-Dimensional Materials

Transactions of Tianjin University 2025年 1-65页

作者： Ahmed, Shakeel Altaf, Faizah Manavalan, Rajesh Kumar Dharman, Ranjith Kumar Naseem, Kashif Khan, Jahanzeb Miao, Baoji Kim, Sung Yeol Zhang, Han Ponraj, Joice Sophia School of Material Science and Engineering Henan International Joint Laboratory of Nano-Photoelectric Magnetic Materials Henan University of Technology Zhengzhou China Interdisciplinary Research Center for Hydrogen Technologies and Carbon Management (IR-HTCM) King Fahd University of Petroleum and Minerals (KFUPM) Dhahran Saudi Arabia Institute of Natural Science and Mathematics Ural Federal University Yekaterinburg Russia School of Mechanical Engineering Kyungpook National University Daegu Korea School of Material and Environmental Engineering Hunan University of Humanities Science and Technology Loudi China Department of Chemistry Mirpur University of Science and Technology (MUST) Mirpur Pakistan College of Physics and Optoelectronics Shenzhen University Shenzhen China Centre for Advanced Materials Aaivalayam-Dynamic Integrated Research Academy and Corporations (A-DIRAC) Coimbatore India

Hydrogenated two-dimensional (2D) materials have gained significant attention due to their tunable properties, which can be engineered through various functionalization techniques. This review discusses hydrogenated Xenes, a new class of fully hydrogenated mono-elemental 2D materials, including graphane, germanane, silicane, and stanane. Hydrogenation enhances the properties of Xenes, making them transparent, mechanically strong, electrically conductive, and rare. These materials offer a unique combination of characteristics that make them highly desirable for a variety of advanced applications in energy storage, organic electronics, and optoelectronics. Xenes such as silicane and germanane are semiconductors with tunable bandgaps, making them ideal for use in transistors, logic circuits, and sensors. Their electronic and optical properties can be finely adjusted, allowing them to be used in high-performance devices like LEDs, solar cells, and photodetectors. Furthermore, hydrogenated Xenes show potential in applications like batteries, supercapacitors, hydrogen storage, piezoelectricity, and biosensing, owing to their high surface area and versatility. This review also explores the impact of various hydrogenation techniques, including plasma treatment, wet chemical methods, and electrochemical hydrogenation, on the electronic, mechanical, thermal, optical, and magnetic properties of these materials. advanced characterization techniques, such as X-ray absorption spectroscopy (XANES), have provided valuable insights into the electronic structure and bonding environments of these materials. Finally, the paper highlights the challenges and limitations of hydrogenation, including structural instability and environmental concerns, while discussing the future prospects and advancements needed to harness the full potential of hydrogenated 2D materials. This review serves as a comprehensive resource for researchers aiming to explore the applications of hydrogenated Xenes in

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Fractal–fractional approach to stability in enzyme kinetics: A mathematical model perspective

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Partial Differential Equations in Applied Mathematics 2025年 13卷

作者： Sabarinathan, S. Sivashankar, M. Nisar, Kottakkaran Sooppy Ravichandran, C. Alsoud, Anas Ratib Department of Mathematics College of Engineering and Technology SRM Institute of Science and Technology Tamil Nadu Kattankulthur 603 203 India Department of Mathematics College of Science and Humanities in Alkharj Prince Sattam Bin Abdulaziz University Alkharj 11942 Saudi Arabia Department of Mathematics Kongunadu Arts and Science College Tamil Nadu Coimbatore 641 029 India Hourani Center for Applied Scientific Research Al-Ahliyya Amman University Jordan

Chemical kinetics is the study of the rates of chemical reactions and the mechanisms by which they occur. This field is critical for optimizing industrial processes, such as fertilizer and pharmaceutical production, by increasing efficiency and yield. In environmental science, understanding reaction rates is crucial for modeling pollution dynamics and assessing environmental impacts. In biochemistry, chemical kinetics reveals the intricacies of cellular processes, aiding in the understanding of disease mechanisms and the development of new drugs. This article focuses on the stability analysis of fractal–fractional derivatives for enzyme kinetics. The primary objective is to examine the criteria for existence and uniqueness using the fixed-point technique. The study explores Hyers–Ulam stability results and discusses other significant findings for the proposed model and also employs numerical schemes using the Lagrange polynomial interpolation method. Finally, generate simulated graphical representations for various fractal–fractional order values, and the simulation results confirm the effectiveness and practical applicability of the theoretical findings. © 2024 The Authors

关键词： Enzyme kinetics Existence and uniqueness Hyers–Ulam stability Modeling Qualitative analysis Simulations

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Electric-field-induced formation and annihilation of skyrmions in two-dimensional magnet

arXiv

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arXiv 2023年

作者： Pang, Jingman Wang, Hongjia Tang, Yufei Zhang, Yun Bellaiche, Laurent Faculty of Chemistry and Chemical Engineering Engineering Research Center of Advanced Ferroelectric Functional Materials Baoji Key Laboratory of Advanced Functional Materials Baoji University of Arts and Sciences 1 Hi-Tech Avenue Shaanxi Baoji China Shaanxi Province Key Laboratory of Corrosion and Protection Department of Materials Science and Engineering Xi'an University of Technology Shaanxi Xi'An710048 China College of Physics and Optoelectronic Technology Collaborative Innovation Center of Rare-Earth Functional Materials and Devices Development Baoji University of Arts and Sciences Baoji721016 China Physics Department Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR72701 United States

Electric manipulation of skyrmions in 2D magnetic materials has garnered significant attention due to the potential in energy-efficient spintronic devices. In this work, using first-principles calculations and Monte Carlo simulations, we report the electric-field-tunable magnetic skyrmions in MnIn2Te4 monolayer. By adjusting the magnetic parameters, including the Heisenberg exchange interaction, DMI, and MAE, through applying an electric field, the formation or annihilation of skyrmions can be achieved. Our work suggests a platform for experimental realization of the electric-field-tunable magnetic skyrmions in 2D magnets. Copyright © 2023, The Authors. All rights reserved.

关键词： Electric fields

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High-performance descriptor for magnetic materials: Accurate discrimination of magnetic structure

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Physical Review B 2023年第1期108卷 014403-014403页

作者： Michi-To Suzuki Takuya Nomoto Eiaki V. Morooka Yuki Yanagi Hiroaki Kusunose Center for Computational Materials Science Institute for Materials Research Tohoku University Sendai Miyagi 980-8577 Japan Center for Spintronics Research Network Graduate School of Engineering Science Osaka University Toyonaka Osaka 560-8531 Japan Research Center for Advanced Science and Technology University of Tokyo Komaba Meguro-ku Tokyo 153-8904 Japan Department of Applied Physics Aalto University P.O. Box 11100 00076 Aalto Espoo Finland Liberal Arts and Sciences Toyama Prefectural University Imizu Toyama 939-0398 Japan Department of Physics Meiji University Kawasaki 214-8571 Japan Quantum Research Center for Chirality Institute for Molecular Science Okazaki 444-8585 Japan

The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does not depend on artificial choices for coordinate origin, axis, and magnetic unit cell in crystal. We extend the formalism called “smooth overlap of atomic positions” (SOAP), providing a numerical representation of atomic configurations to that of magnetic moment configurations. We introduce the descriptor in terms of the vector spherical harmonics to describe a magnetic moment configuration and partial spectra from the expansion coefficients. We discuss that the lowest-order partial spectrum is insufficient to discriminate the magnetic structures with different magnetic anisotropy, and a higher-order partial spectrum is required in general to differentiate detailed magnetic structures on the same atomic configuration. We then introduce the fourth-order partial spectrum and evaluate the discrimination performance for different magnetic structures, mainly focusing on the difference in magnetic symmetry. The modified partial spectra that are defined not to reflect the difference of magnetic anisotropy are also useful in evaluating magnetic structures obtained from the first-principles calculations performed without spin-orbit coupling. We apply the present method to the symmetry-classified magnetic structures for the crystals of Mn3Ir and Mn3Sn, which are known to exhibit anomalous transport under the antiferromagnetic order, and examine the discrimination performance of the descriptor for different magnetic structures on the same crystal.

关键词： Magnetic order Magnetism Spin-orbit coupling

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Operando Selenium Treatment Towards Enhanced Cyclic Stability for Single-Crystal Ni-Rich Cathode at Ultra-High Voltage of 4.7 V

SSRN

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SSRN 2023年

作者： Zhang, Zhi Ding, Xiang He, Xinyou Gong, Yang Xiao, Biaobiao Shen, Jixue Ou, Xing Hunan Provincial Key Laboratory of Water Treatment Functional Materials Hunan Provincial Key Laboratory for Control Technology of Distributed Electric Propulsion Aircraf College of Chemistry and Materials Engineering Hunan University of Arts and Science Changde415000 China Engineering Research Center of the Ministry of Education for Advanced Battery Materials School of Metallurgy and Environment Central South University Changsha410083 China Institute of Advanced Battery Materials and Devices Faculty of Materials and Manufacturing Beijing University of Technology Beijing100124 China Tianmu Lake Institute of Advanced Energy Storage Technologies Co. Ltd Liyang213300 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China

Developing high-voltage (≥4.3 V vs Li/Li+) single-crystal Ni-rich LiNixCoyMn1-x-yO2 offers an enticing strategy to achieve high energy density for lithium-ion batteries. However, at high-voltage operation, the cathode will be vulnerable to induce the intrinsic Oα- (α 0.6Co0.1Mn0.3O2 (SC-NCM) cathode materials by introducing the surface Se element, exhibiting an "anti-aging" effect of inhibiting the escape of oxygen on SC-NCM particles during the ultra-high voltage (4.7 V) cycling. Both theoretical calculation and experimental results confirm that the outside-in nanostructure would substitute some mobile Oα- at the surface of highly charged SC-NCM particle, stabilizing the oxygen lattice and suppressing O2 release during long-term cycling. Meanwhile, the surface modification of thin Se layer will alleviate the parasitic reactions and improve the electronic conductivity. Under the synergistic strategy of surface modification and interface doping, the obtained SC-NCM exhibits boosted cyclic stability in coin half-cell and pouch full-cell simultaneously. Therefore, the reversible capacity of LiNi0.6Co0.1Mn0.3O2 at high voltage is competitive with comercial LiNixCoyMn1-x-yO2 (x ≥ 0.8), demonstrating more superior safety ability and cyclic property. It provides an effective approach for improving the long-term performance of Ni-rich cathode materials for practical application under ultra-high working voltage. © 2023, The Authors. All rights reserved.

关键词： Single crystals

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Operando Selenium Treatment Towards Enhanced Cyclic Stability for Single-Crystal Ni-Rich Cathode at Ultra-High Voltage of 4.7 V

SSRN

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SSRN 2023年

作者： Zhang, Zhi Ding, Xiang He, Xinyou Gong, Yang Xiao, Biaobiao Shen, Jixue Ou, Xing Engineering Research Center The Ministry of Education for Advanced Battery Materials School of Metallurgy and Environment Central South University Changsha410083 China Hunan Provincial Key Laboratory of Water Treatment Functional Materials Hunan Provincial Key Laboratory for Control Technology of Distributed Electric Propulsion Aircraf College of Chemistry and Materials Engineering Hunan University of Arts and Science Changde415000 China Institute of Advanced Battery Materials and Devices Faculty of Materials and Manufacturing Beijing University of Technology Beijing100124 China Tianmu Lake Institute of Advanced Energy Storage Technologies Co. Ltd Liyang213300 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China

关键词： Single crystals

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Recent progress in emerging BiPO_(4)-based photocatalysts:Synthesis,properties,modification strategies,and photocatalytic applications

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Journal of Materials Science & technology 2022年第13期108卷 208-225页

作者： Rohit Kumar Pankaj Raizada Aftab Aslam Parwaz Khan Van-Huy Nguyen Quyet Van Le Suresh Ghotekar Rangabhashiyam Selvasembian Vimal Gandhi Archana Singh Pardeep Singh School of Advanced Chemical Sciences Shoolini UniversitySolan(Himachal Pradesh)-173212India Center of Excellence for Advanced Materials Research King Abdulaziz UniversityP.O.Box 80203Jeddah 21589Saudi Arabia Chemistry Department Faculty of ScienceKing Abdulaziz UniversityP.O.Box 80203Jeddah 21589Saudi Arabia Faculty of Biotechnology Binh Duong UniversityThu Dau MotVietnam. Department of Materials Science and Engineering Korea University145Anam-ro Seongbuk-guSeoul 02841South Korea Department of Chemistry Smt.Devkiba Mohansinhji Chauhan College of Commerce and ScienceSilvassa 396230University of MumbaiDadra and Nagar Haveli(UT)India Department of Chemistry S.N.ArtsD.J.M.Commerce and B.N.S.Science CollegeSangamner 422605Savitribai Phule Pune UniversityMaharashtraIndia Department of Biotechnology School of Chemical and BiotechnologySASTRA Deemed UniversityThanjavur-613401TamilnaduIndia Department of Chemical Engineering Faculty of TechnologyDharmsinh Desai UniversityNadiad-387001GujaratIndia Advanced Materials and Processes Research Institute Hoshangabad RoadBhopal 462026India

In this perspective,we have highlighted the current literature and explained the synthesis,structure,morphology,modification strategies,and photocatalytic applications of emerging BiPO_(4)-based *** BiPO_(4)is a large bandgap photocatalyst,it uses UV light for the excitation of electrons,and also,the recombination of charge carriers is an issue in BiPO_(4).Various novel modification strategies of BiPO_(4)photocatalysts *** modifications,heterojunction formation,phase-junctions,surface plasmon resonance,Schottky junction have been successfully proposed and *** modifications enhance the light absorption and inhibit the recombination of charge carriers BiPO_(4)***,future aspects for further research on BiPO_(4)-based photocatalysts are also *** expects that BiPO_(4)-based photocatalysts represent a promising strategy for developing practical photocatalysts for energy and environmental remediation applications.

关键词： Photocatalysis Modification strategies Environmental remediation BiPO_(4)photocatalyst

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Topological singularity-induced Mott-like self-energy and its impact on Kondo cloud formation

arXiv

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arXiv 2024年

作者： Kang, Byungkyun Brown, Zachary Kim, Myoung-Hwan Kim, Hyunsoo Park, Chul Hong College of Arts and Sciences University of Delaware NewarkDE19716 United States Department of Physics and Astronomy Texas Tech University LubbockTX79409 United States Department of Physics Missouri University of Science and Technology RollaMO65409 United States Quantum Matter Core-Facility Research Center of Dielectric and Advanced Matter Physics Pusan National University Busan46240 Korea Republic of

We discovered that abnormal Mott physics can emerge even in weakly correlated 4f fermions through their interplay with topological singularity. Employing ab initio many-body perturbation theory combined with dynamical mean field theory, we show that 4f electrons near the topological singular point experience strong effective Coulomb repulsion, as the hybridization channels are blocked near the singularity. As a result, Mott-like self-energy emerges, forbidding the coexistence of 4f quasiparticles and the topological singularity at the same energy level in HoPtBi, PrPtBi, and PrAlGe. The formation of 4f quasiparticles is highly dependent on the energy of topological singularity relative to the Fermi level. This effect is suggested to be responsible for the selective quantum phenomena observed between heavy fermion behavior from Kondo resonance and anomalous transport from nontrivial topological states. © 2024, CC BY.

关键词： Fermions

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Quantum algorithm for the Vlasov simulation of the large-scale structure formation with massive neutrinos

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Physical Review research 2024年第1期6卷 013200-013200页

作者： Koichi Miyamoto Soichiro Yamazaki Fumio Uchida Kotaro Fujisawa Naoki Yoshida Center for Quantum Information and Quantum Biology Osaka University Toyonaka Osaka 560-0043 Japan Department of Physics Graduate School of Science The University of Tokyo Bunkyo-ku Tokyo 113-0033 Japan Research Center for the Early Universe Graduate School of Science The University of Tokyo Bunkyo-ku Tokyo 113-0033 Japan Department of Liberal Arts Tokyo University of Technology Ota-ku Tokyo 144-0051 Japan Kavli IPMU (WPI) The University of Tokyo Institutes for Advanced Study (UTIAS) The University of Tokyo Chiba 277-8583 Japan

Investigating the cosmological implication of the fact that neutrino has finite mass is of importance for fundamental physics. In particular, massive neutrino affects the formation of the large-scale structure (LSS) of the universe, and, conversely, observations of the LSS can give constraints on the neutrino mass. Numerical simulations of the LSS formation including massive neutrino along with conventional cold dark matter is thus an important task. For this, calculating the neutrino distribution in the phase space by solving the Vlasov equation is a suitable approach, but it requires solving the PDE in the (6+1)-dimensional space and is thus computationally demanding: Configuring ngr grid points in each coordinate and nt time grid points leads to O(ngr6) memory space and O(ntngr6) queries to the coefficients in the discretized PDE. We propose a quantum algorithm for this task. Linearizing the Vlasov equation by neglecting the relatively weak self-gravity of the neutrino, we perform the Hamiltonian simulation to produce quantum states that encode the phase-space distribution of neutrino. We also propose a way to extract the power spectrum of the neutrino density perturbations as classical data from the quantum state by quantum amplitude estimation with accuracy ε and query complexity of order Õ[(ngr+nt)/ε]. Our method also reduces the space complexity to O[polylog(ngr/ε)] in terms of the qubit number, while using quantum random access memories with O(ngr3) entries. As far as we know, this is the first quantum algorithm for the LSS simulation that outputs the quantity of practical interest with guaranteed accuracy.

关键词： Large scale structure of the Universe Quantum algorithms

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Structural Changes in the Retinal Chromophore and Ion-Conducting Pathway of an Anion Channelrhodopsin Gt ACR1

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The journal of physical chemistry letters 2025年第24期16卷 6234-6241页

作者： Keisei Shibata Yuma Kawasaki Shunki Takaramoto Masaya Watanabe Masahiro Fukuda Ryohei Ono Hideaki E Kato Hidefumi Akiyama Keiichi Inoue Institute for Solid State Physics The University of Tokyo 5-1-5 Kashiwanoha Kashiwa Chiba 277-8581 Japan. Department of Life Sciences School of Arts and Sciences The University of Tokyo Meguro Tokyo 153-8902 Japan. Research Center for Advanced Science and Technology The University of Tokyo Meguro Tokyo 153-8904 Japan. Graduate School of Science and Technology Gunma University 1-5-1 Tenjin-cho Kiryu Gunma 376-8515 Japan. Department of Biological Sciences Graduate School of Science The University of Tokyo Tokyo 113-0034 Japan.

anion-conducting channelrhodopsin 1 (ACR1) is a light-gated anion channel and is widely used as a representative optogenetic tool for neuronal silencing. However, its gating mechanism is unclear due to the lack of insight into its structural changes and kinetics. Here, we measured the structural changes in the retinal chromophore of ACR1 throughout its photocycle using time-resolved resonance Raman spectroscopy. Moreover, we investigated the rate-limiting factors of the gating through transient absorption spectroscopy and laser patch clamp electrophysiology. Our results provided the following understanding: the retinal chromophore keeps planar structure even in the open state. The ion-conducting pathway extends to the retinal Schiff base (RSB) as the channel opens. The channel closes in a two-step process, rate-limited by the RSB deprotonation and reprotonation. These findings reveal that the gating mechanism of ACR1 differs markedly from that of a cation channelrhodopsin C1C2 and contribute to the development of next-generation optogenetic tools.

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