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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

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Journal of Energy Chemistry 2024年第4期91卷 645-655页

作者： Hwanyeol Park Yunseok Kim Seulwon Choi Ho Jun Kim department of display Materials engineering Soonchunhyang UniversityAsanChung-nam 31538Republic of Korea department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang Uni-versityAsanChungnam 31538Republic of Korea department of Mechanical engineering Hanyang University ERICA Campus55 Hanyangdaehak-roSangnok-guAnsanGyeonggi-do 15588Republic of Korea

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last *** active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion *** this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction *** upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required *** identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER *** of the bond length of TM-O and the first ionization energy were used to unveil the OER activity *** the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable ***,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML *** these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior c

关键词： Transition metal oxides Oxygen evolution reaction High-throughput screening First-principles calculation Machine learning

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Multidimensional hollow SiO_(2)/C nanofibers modified by magnetic nanocrystals for electromagnetic energy conversion and lithium battery storage

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Nano Research 2024年第8期17卷 7301-7314页

作者： Chen Han Qi Zheng Juncheng Jin Jiajia Zhang Wen-Qiang Cao Kun Xiang Min Zhang Mao-Sheng Cao Anhui Provincial Laboratory of Biomimetic sensor and Detecting Technology College of Materials and Chemical EngineeringWest Anhui UniversityLu’an 237012China School of Materials Science and engineering Beijing Institute of TechnologyBeijing 100081China department of Physics Beijing Technology and Business UniversityBeijing 100048China

Multifunctional materials are powerful tools to support the advancement of energy conversion *** with prominent electromagnetic and electrochemical properties can realize the conversion of electromagnetic energy and solve the subsequent storage ***,an electrospinning-thermal reduction method is employed to construct ultrafine nickel nanoparticle modified porous SiO_(2)/C(Ni-SiO_(2)/C)hollow nanofibers as promising materials for applications in both electromagnetic wave absorption(EMA)and lithium-ion ***,when used as an EMA material,the reflection loss(RL)of Ni-SiO_(2)/C can reach−47.8 dB at 15.8 GHz with a matching thickness of 2.2 *** excellent microwave absorption performance can be attributed to the enhanced conduction loss,polarization relaxation,synergistic magnetic loss,and preferred impedance matching,which result from multi-component magnetic/dielectric synergy and the unique interconnected multidimensional hollow ***,the electronic conductivity and electrochemical activity of the samples are significantly enhanced due to the uniform distribution of ultrafine Ni nanoparticles in the amorphous SiO_(2)/C ***,the hierarchical hollow porous structure provides sufficient free space for volume change during lithiation/delithiation ***,the Ni-SiO_(2)/C nanocomposite exhibits a high reversible capacity of 917.6 mAh·g^(−1)at 0.1 A·g^(−1).At a high current density of 2 A·g^(−1),a capacity of 563.9 mAh·g^(−1)can be maintained after 300 *** energy conversion-storage device is designed to store waste electromagnetic energy in the form of useful electrical *** work inspires the development of high-performance bifunctional materials.

关键词： Ni-SiO_(2)/C nanofiber electromagnetic absorption lithium-ion storage electrospinning multidimensional structure

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Elasto-inertial microfluidic separation of microspheres with submicron resolution at high-throughput

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Microsystems & Nanoengineering 2024年第1期10卷 203-216页

作者： Hyunwoo Jeon Song Ha Lee Jongho Shin Kicheol Song Nari Ahn Jinsoo Park department of Mechanical engineering Chonnam National University77 Yongbong-ro Buk-guGwangju 61186Republic of Korea Analytical engineering Team Samsung Display Co.Ltd.181 Samsung-roTangjeong-myeonAsan-siChungcheongnam-do 31454Republic of Korea

Elasto-inertial microfluidic separation offers many advantages including high throughput and separation *** though the separation efficiency highly depends on precise control of the flow conditions,no concrete guidelines have been reported yet in elasto-inertial ***,we propose a dimensionless analysis for precise estimation of the microsphere behaviors across the interface of Newtonian and viscoelastic *** number,modified Weissenberg number,and modified elastic number are used to investigate the balance between inertial and elastic lift *** on the findings,we introduce a new dimensionless number defined as the width of the Newtonian fluid stream divided by microsphere *** proposed dimensionless analysis allows us to predict whether the microspheres migrate across the co-flow *** theoretical estimation is found to be in good agreement with the experimental results using 2.1-and 3.2-μm-diameter polystyrene microspheres in a co-flow of water and polyethylene oxide *** on the theoretical estimation,we also realize submicron separation of the microspheres with 2.1 and 2.5μm in diameter at high throughput,high purity(>95%),and high recovery rate(>97%).The applicability of the proposed method was validated by separation of platelets from similar-sized Escherichia coli(***).

关键词： solution. separation estimation

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Topological phases and edge modes of an uneven ladder

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Chinese Physics B 2024年第8期33卷 154-168页

作者：商文创韩熠宁 Shimpei Endo 高超 department of Physics Zhejiang Normal UniversityJinhua 321004China Key Laboratory of Optical Information Detection and display Technology of Zhejiang Zhejiang Normal UniversityJinhua 321004China department of engineering Science The University of Electro-CommunicationsTokyo 182-8585Japan

We investigate the topological properties of a two-chain quantum ladder with uneven legs,i.e.,the two chains differ in their periods by a factor of *** an uneven ladder presents rich band structures classified by the closure of either direct or indirect *** also provides opportunities to explore fundamental concepts concerning band topology and edge modes,including the difference of intracellular and intercellular Zak phases,and the role of the inversion symmetry(IS).We calculate the Zak phases of the two kinds and find excellent agreement with the dipole moment and extra charge *** also find that configurations with IS feature a pair of degenerate two-side edge modes emerging as the closure of the direct bandgap,while configurations without IS feature one-side edge modes emerging as not only the closure of both direct and indirect bandgaps but also within the band ***,by projecting to the two sublattices,we find that the effective Bloch Hamiltonian corresponds to that of a generalized Su–Schrieffer–Heeger model or the Rice–Mele model whose hopping amplitudes depend on the *** this way,the topological phases can be efficiently extracted through winding *** propose that uneven ladders can be realized by spin-dependent optical lattices and their rich topological characteristics can be examined by near future experiments.

关键词： ladder model symmetry-protected topological phase topological invariant bulk-boundary correspondence

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Regulating the Electron-Deficient Component in A-DA1D-A Typed Small-Molecule Acceptors for High-Performance Organic Solar Cells

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Chinese Journal of Chemistry 2024年第6期42卷 623-630页

作者： Weifei Wei Ruijie Ma Zhanxiang Chen Tongle Xu Gang Li Zhenghui Luo Shenzhen Key Laboratory of New Information display and Storage Materials College of Materials Science and EngineeringShenzhen UniversityShenzhenGuangdong518060 China department of Electronic and Information engineering Research Institute for Smart Energy (RISE)The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong999077 China

Fine-tuning of the electron-deficient unit in A-DA1D-A typed small-molecule acceptors (SMAs) plays a crucial role in developing efficient SMAs for organic solar cells (OSCs).Here,we developed a SMA based on benzo[4,5]thieno[2,3-b]quinoxaline,designated as QW1,as well as three SMAs based on 1-methylindoline-2,3-dione,identified as QW2,QW3,and *** with QW2,QW1 displays slightly blue-shifted absorption spectra and a lower LUMO energy level due to the stronger electron-withdrawing capability of BTQx in contrast to *** the other hand,the introduction of a bromine atom in QW3 and QW4 causes a blue shift in absorption and a reduction in the LUMO energy level compared to *** functional theory analysis reveals that QW1 exhibits the best molecular planarity,which endows QW1 with larger electron mobility and tighter molecular ***,PM6:QW1 device affords a better efficiency of 15.63% than those of the devices based on QW2 (14.25%),QW3 (13.21%) and QW4 (15.03%).Moreover,the QW4-based device yields the highest open-circuit voltage of 0.933 V,and the PM6:L8-BO:QW4 ternary device realizes a PCE of 19.03%.Overall,our work demonstrates that regulation of electron-deficient central units is an effective strategy to improve the photovoltaic performance of the resulting A-DA1D-A SMAs.

关键词： Organic solar cells Small-molecule acceptor Electron-deficient unit Energy conversion efficiency Renewable resources π-πstacking Green chemistry

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Experimental demonstration of a flexible-grid 1×(2×3)mode-and wavelength-selective switch using silicon microring resonators and counter-tapered couplers

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Chinese Optics Letters 2024年第1期22卷 52-58页

作者：孔德军鲁昊汪鹏君符强戴世勋陈伟伟王栎沣张波豪马凌霄李军戴庭舸杨建义 Faculty of Electrical engineering and Computer Science Ningbo UniversityNingbo 315211China College of Electrical and Electronic engineering Wenzhou UniversityWenzhou 325035China College of Science and Technology Ningbo UniversityNingbo 315300China Laboratory of Infrared Materials and Devices The Research Institute of Advanced TechnologiesNingbo UniversityNingbo 315211China department of Information Science and Electronics engineering and Cyrus Tang Center for sensor Materials and Applications Zhejiang UniversityHangzhou 310027China

A flexible-grid 1×(2×3)mode-and wavelength-selective switch which comprises counter-tapered couplers and silicon microring resonators has been proposed,optimized,and demonstrated experimentally in this *** carefully thermally tuning phase shifters and silicon microring resonators,mode and wavelength signals can be independently and flexibly conveyed to any one of the output ports,and different bandwidths can be generated as *** particle swarm optimization algorithm and finite difference time-domain method are employed to optimize structural parameters of the twomode(de)multiplexer and crossing *** bandwidth-tunable wavelength-selective optical router composed of12 microring resonators is studied by taking advantage of the transfer matrix *** results show that,for the fabricated module,cross talk less than-10.18 dB,an extinction ratio larger than 17.41 d B,an in-band ripple lower than0.79 dB,and a 3-dB bandwidth changing from 0.38 to 1.05 nm are obtained,as the wavelength-channel spacing is 0.40 *** corresponding response time is measured to be 13.64μs.

关键词： integrated optics optical waveguide mode-and wavelength-selective switch

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Electrolyte-gated SrCoO_(x) FET sensor for highly sensitive detecting pH in extreme alkalinity solution

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Nano Research 2024年第4期17卷 3079-3086页

作者： Han Zhou Gaocan Qi Wenbin Li Yuhang Wang Zhihao Yuan School of Materials Science and engineering Tianjin Key Lab of Photoelectric Materials&Devicesand Key Laboratory of Display Materials and Photoelectric Devices(Ministry of Education)Tianjin University of TechnologyTianjin 300384China

The pH monitoring is significantly important in chemical industry,biological process,and pollution ***,it remains a great challenge to measure pH in extreme alkalinity ***,we employ an electrolyte-gated field-effect-transistor(FET)strategy using non-stoichiometric SrCoO_(x) with rich oxygen-vacancy defects as channel materials for detecting extreme *** corresponding channel can provide effective oxygen-ion-migration sites for reversible transformation of OH-↔O_(2)-+H^(+)driven by electric *** resultant electrolyte-gated FET sensor exhibits a sensitive linear response to high concentrations of alkaline solution,1–20 ***,the sensor has the ability to directly indicate the pH values ranging from 14.0 to 17.0 in consideration of ion-activity coefficient *** work offers a great possibility for directly detecting base concentration as well as pH values in extreme alkaline solutions.

关键词： field-effect-transistor(FET) pH sensor extreme alkaline solution SrCoO_(x) oxygen-ion migration

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Recent advances in fabrication and functions of neuromorphic system based on organic field effect transistor

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International Journal of Extreme Manufacturing 2024年第2期6卷 273-295页

作者： Yaqian Liu Minrui Lian Wei Chen Huipeng Chen School of Physics and Electronic engineering Zhengzhou University of Light IndustryHenan 450002People’s Republic of China Institute of Optoelectronic display National&Local United Engineering Lab of Flat Panel Display TechnologyFuzhou UniversityFuzhou 350002People’s Republic of China Joint School of National University of Singapore and Tianjin University International Campus of Tianjin UniversityFuzhou 350207People’s Republic of China department of Chemistry National University of Singapore3 Science Drive 3Singapore 117543Singapore department of Physics National University of Singapore3 Science Drive 3Singapore 117543Singapore

The development of various artificial electronics and machines would explosively increase the amount of information and data,which need to be processed via in-situ *** synapse devices can store and process signals in a parallel way,thus improving fault tolerance and decreasing the power consumption of artificial *** organic field effect transistor(OFET)is a promising component for bioinspired neuromorphic systems because it is suitable for large-scale integrated circuits and flexible *** this review,the organic semiconductor materials,structures and fabrication,and different artificial sensory perception systems functions based on neuromorphic OFET devices are ***,a summary and challenges of neuromorphic OFET devices are *** review presents a detailed introduction to the recent progress of neuromorphic OFET devices from semiconductor materials to perception systems,which would serve as a reference for the development of neuromorphic systems in future bioinspired electronics.

关键词： organic field effect transistor neuromorphic systems synaptic transistor sensory perception systems device fabrication

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A grapefruit microstructure fiber temperature sensor coated with liquid crystal based on waist-enlarged taper

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Optoelectronics Letters 2024年第3期20卷 142-146页

作者： WANG Feng LI Jiaxuan ZHANG Rongjing FU Xinghu College of Mechanical and Electrical engineering Hebei Normal University of Science&TechnologyQinhuangdao 066004China School of Information Science and engineering Key Laboratory for Special Fiber and Fiber Sensor of Hebei ProvinceYanshan UniversityQinhuangdao 066004China

In this paper, a grapefruit microstructure fiber(GMF) temperature sensor coated with liquid crystal(LC) based on waist-enlarged taper is proposed and fabricated, and its temperature sensing characteristics are analyzed. The waist-enlarged taper is formed at the fusion point between single mode fiber(SMF) and GMF. The capillary glass tube is sleeved outside GMF, LC is filled into the capillary glass tube, and its two ends are finally sealed to form a sensor. The experimental results show that when the length of GMF is 2.5 cm, the temperature sensitivity of the sensor can reach up to 195.3 pm/℃ in the range of 30-90℃, and it has a good stability for reuse. Thereby, it can be used in biochemical, industrial production and other temperature detection areas.

关键词： capillary fiber microstructure

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Semi-implantable device based on multiplexed microfilament electrode cluster for continuous monitoring of physiological ions

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Bio-Design and Manufacturing 2024年第1期7卷 88-103页

作者： Shuang Huang Shantao Zheng Mengyi He Chuanjie Yao Xinshuo Huang Zhengjie Liu Qiangqiang Ouyang Jing Liu Feifei Wu Hang Gao Xi Xie Hui-jiuan Chen State Key Laboratory of Optoelectronic Materials and Technologies Guangdong Province Key Laboratory of Display Material and TechnologySchool of Electronics and Information TechnologySun Yat-Sen UniversityGuangzhou 510006China Guangdong Provincial Key Laboratory of sensor Technology and Biomedical Instrument School of Biomedical EngineeringSun Yat-Sen UniversityShenzhen 518107China The First Affiliated Hospital of Sun Yat-Sen University Guangzhou 510080China Pazhou Lab Guangzhou 510335China Institute of Microelectronics of the Chinese Academy of Sciences Beijing 100029China

Modern medicine is increasingly interested in advanced sensors to detect and analyze biochemical *** sensors based on potentiometric methods are a promising platform for monitoring physiological ions in biological *** semi-implantable devices are mainly based on single-parameter *** semi-implantable electrodes for multiparameter sensing have more restrictions on the electrode size due to biocompatibility considerations,but reducing the electrode surface area could potentially limit electrode *** study developed a semi-implantable device system comprising a multiplexed microfilament electrode cluster(MMEC)and a printed circuit board for real-time monitoring of intra-tissue K^(+),Ca^(2+),and Na^(+)*** electrode surface area was less important for the potentiometric sensing mechanism,suggesting the feasibility of using a tiny fiber-like electrode for potentiometric *** MMEC device exhibited a broad linear response(K^(+):2–32 mmol/L;Ca^(2+):0.5–4 mmol/L;Na^(+):10–160 mmol/L),high sensitivity(about 20–45 mV/decade),temporal stability(>2weeks),and good selectivity(>80%)for the above *** vitro detection and in vivo subcutaneous and brain experiment results showed that the MMEC system exhibits good multi-ion monitoring performance in several complex *** work provides a platform for the continuous real-time monitoring of ion fluctuations in different situations and has implications for developing smart sensors to monitor human health.

关键词： Multiplexed microfilament electrode cluster Physiological ion sensing Subcutaneous and brain experiment Wearable platform for multi-ion detection Continuous real-time monitoring system

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