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Single transition-metal atoms anchored on a novel Diracdispersiveπ-πconjugated holey graphitic carbon nitride substrate:computational screening toward efficient bifunctional OER/ORR electrocatalysts

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Rare Metals 2024年第8期43卷 3819-3832页

作者： Chun-Yao Fang Xi-hang zhang Qiang zhang Di Liu Xiao-Meng Cui Jing-cheng Xu cheng-Long Shi Meng-Yu Yang College of Science University of Shanghai for Science and TechnologyShanghai 200093China School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai 200093China

Nonprecious-metal-group single-metal-atom catalysts with bifunctional catalytic capabilities toward the oxygen evolution reaction(OER)and oxygen reduction reaction(ORR)are highly sought after in energy-conversion and storage ***,producing renewable and sustainable energy sources remains ***,single-transition metal atoms anchored onπ-πconjugated two-dimensional(2D)graphitic carbon nitride substrates formπ-d conjugated conductive channels that enhance the overall electrocatalytic ***,firstprinciples calculations were carried out to design and demonstrate a novel macropore graphitic carbon nitride(gC_(10)N_(3))as a promising 2D electrocatalyst substrate to support single-transition metal(TM,from Sc to Au).The"donation-acceptance"charge interaction in the TM-N_(2)moiety effectively balances the adsorption strength of oxygenated intermediates in Ni@g-C_(10)N_(3)and Rh@gC_(10)N_3,making them effective bifunctional OER/ORR electrocatalysts with IrO_(2)/Pt-beyond overpotentials being as low as 0.39/0.38 V and 0.54/0.44 V,***,they possess high stability and conductivity and are less susceptible to oxidation and corrosion under working *** guarantees high activity under ambient ***,the origin of the OER/ORR activity of TM@g-C_(10)N_(3) is explained using multilevel descriptors:intrinsic(p,Bader charge,integral crystal orbital Hamilton population(ICOHP),bond length,and d-band center(εd).In particular,for optimal Ni@g-C_(10)N_(3),the clear hybridization between the Ni-d orbital and surface O-p orbital causes the paired electrons to occupy the bonding *** enables OH~*to be adsorbed on the Ni@g-C_(10)N_(3),thereby achieving the highest catalytic performance.

关键词： First-principles calculation Oxygen evolution reaction Oxygen reduction reaction Bifunctional electrocatalysts Single-metal-atom electrocatalysts

Heterocatalytic ethylene methoxycarbonylation via a pseudo-hydride pathway over Pt_(1)/MoS_(2)

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Science China Chemistry 2024年第8期67卷 2427-2428页

作者： Bo-hang Zhao Bin zhang Institute of Molecular Plus Department of ChemistrySchool of ScienceTianjin UniversityTianjin 300072China

Ethylene (C2H4) methoxycarbonylation (EMC) with CO and methanol (CH3OH) to methyl propanoate (MP) is industrially important due to its 100% atom efficiency [1].However, the heavy reliance on homogeneous Pd-based catalysts and strong acid media over commercial EMC processes still causes economic and environmental concerns [2]. At present, supported single-atom catalysts (SACs) can serve as bridges for accessing homogeneous catalysts in traditional heterogeneous catalytic processes.

关键词： processes. catalytic hydride

Image Segmentation-P300 Selector: A Brain–Computer Interface System for Target Selection

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Computers, Materials & Continua 2024年第5期79卷 2505-2522页

作者： hang Sun Changsheng Li He zhang Mechanical Engineering Nanjing University of Science and TechnologyNanjing210018China

Brain–computer interface (BCI) systems, such as the P300 speller, enable patients to express intentions withoutnecessitating extensive ***, the complexity of operational instructions and the slow pace of characterspelling pose challenges for some patients. In this paper, an image segmentation P300 selector based on YOLOv7-mask and DeepSORT is proposed. The proposed system utilizes a camera to capture real-world objects forclassification and tracking. By applying predefined stimulation rules and object-specificmasks, the proposed systemtriggers stimuli associated with the objects displayed on the screen, inducing the generation of P300 signals in thepatient’s brain. Its video processing mechanism enables the system to identify the target the patient is focusing oneven if the object is partially obscured, overlapped, moving, or changing in number. The system alters the target’scolor display, thereby conveying the patient’s intentions to caregivers. The data analysis revealed that the selfrecognitionaccuracy of the subjects using this method was between 92% and 100%, and the cross-subject P300recognition precision was 81.9%–92.1%. This means that simple instructions such as “Do not worry, just focuson what you desire” effectively discerned the patient’s intentions using the Image Segmentation-P300 selector. Thisapproach provides cost-effective support and allows patients with communication difficulties to easily express theirneeds.

关键词： Brain-computer interface deep learning electroencephalogram P300 YOLOv7-mask

Density-Functional Theories for Polyelectrolyte Systems

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Chinese Journal of Polymer Science 2024年第9期42卷 1302-1312,I0006页

作者： Jia-Wei zhang Yu-hang zhang Bao-Hui Li Qiang Wang School of Physics Nankai UniversityTianjin90001China Department of Chemical and Biological Engineering Colorado State University1370 Campus DeliveryFort CollinsCO80523-1370USA

Polymer density-functional theories(PDFTs)have distinct advantages in the study of polyelectrolyte(PE)systems over experiments and molecular *** we give an introductory review of some PDFTs recently developed for PE *** start with a general formalism of PDFTs and its relation to the widely used polymer self-consistent field theory(SCFT),then explain the various correlations that are neglected in SCFT but can be accounted for in PDFTs,including those due to the excluded-volume interaction and chain connectivity of uncharged polymers,the electrostatic correlations of small ions,and the chain correlations in *** also list some applications of PDFTs for PE systems,and finally give some perspectives on future *** hope that our review can attract more researchers to apply and further develop PDFTs as a promising class of theoretical and computational tools.

关键词： Polymer density-functional theories Polyelectrolytes Correlations

Polymer Mechanochemistry on Reactive Species Generated from Mechanochemical Reactions

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Chinese Journal of Chemistry 2024年第12期42卷 1418-1432页

作者： Xiaolong Chen hang Shen Zhengbiao zhang State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Suzhou Key Laboratory of Macromolecular Design and Precision SynthesisCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhouJiangsu 215123China

Comprehensive Summary Polymer mechanochemistry on reactive species has attracted more and more attentions over the past 20 years,as the mechanochemical generation of reactive species has a great potential in developing different polymeric materials for various purposes,such as stress detection,self-healing,self-strengthening,controllable degradation and release of small *** this review,we first discuss the recent progress on polymer mechanochemistry of the reactive species that are generated from the mechanochemical reactions of *** types of reactive species,including radical,zwitterion,ionic,carbene and neutral intermediates,and their applications were reviewed in *** mechanochemical reactions are sensitive to the mechanophore structure and polymer framework,we then discuss how mechanophore isomerism,polymer structure,polymer attachment point,and polymer architecture influence the mechanophore *** last,we provide our perspectives on the polymer mechanochemistry of reactivespecies.

关键词： Stimuli-responsive polymers Polymer mechanochemistry Mechanophore Mechanochemical reaction Reactive species

Preparation and characteristic study of Schottky diodes based on Ga_(2)O_(3)thin films

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The Journal of China Universities of Posts and Telecommunications 2024年第2期31卷 28-37页

作者： zhang Xuhui Chen Haifeng Liu Xiangtai Lu Qin Wang Zhan cheng hang Che Lujie Guan Youyou Han Xiaocong School of Electronic Engineering Xi'an University of Posts and TelecommunicationsXi'an 710121China

This study uses atomic layer deposition(ALD)to grow Ga_(2)O_(3)films on SiO_(2)substrates and investigates the influence of film thickness and annealing temperature on film *** diode devices are fabricated based on the grown Ga_(2)O_(3)films,and the effects of annealing temperature,electrode size,and electrode spacing on the electrical characteristics of the devices are *** results show that as the film thickness increases,the breakdown voltage of the fabricated devices also increases.A Schottky diode with a thickness of 240 nm can achieve a reverse breakdown voltage of 300 *** film quality significantly improves as the annealing temperature of the film *** a voltage of 5 V,the current of the film annealed at 900℃is 64 times that of the film annealed at 700℃.The optimum annealing temperature for Ohmic contact electrodes is 450℃.At 550℃,the Ohmic contact metal tends to burn,and the performance of the device is *** the electrode spacing increases the forward current of the device but decreases the reverse breakdown *** the Schottky contact electrode size increases the forward current,but the change is not significant,and there is no significant change in the reverse breakdown *** device also performs well at high temperatures,with a reverse breakdown voltage of 220 V at 125℃.

关键词： atomic layer deposition(ALD) Ga_(2)O_(3)film Schottky diode annealing temperature

Oxygen reduction electrocatalysis:From conventional to single-atomic platinum-based catalysts for proton exchange membrane fuel cells

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Frontiers in Energy 2024年第2期18卷 206-222页

作者： cheng YUAN Shiming zhang Jiujun zhang Institute for Sustainable Energy/College of Sciences Shanghai UniversityShanghai 200444China

Platinum(Pt)-based materials are still the most efficient and practical catalysts to drive the sluggish kinetics of cathodic oxygen reduction reaction(ORR)in proton exchange membrane fuel cells(PEMFCs).However,their catalysis and stability performance still need to be further improved in terms of corrosion of both carbon support and Pt catalyst particles as well as Pt loading *** on the developed synthetic strategies of alloying/nanostructuring Pt particles and modifying/innovating supports in developing conventional Pt-based catalysts,Pt single-atom catalysts(Pt SACs)as the recently burgeoning hot materials with a potential to achieve the maximum utilization of Pt are comprehensively reviewed in this *** design thoughts and synthesis of various isolated,alloyed,and nanoparticlecontained Pt SACs are *** single-atomic Pt coordinating with non-metals and alloying with metals as well as the metal-support interactions of Pt single-atoms with carbon/non-carbon supports are emphasized in terms of the ORR activity and stability of the *** advance further research and development of Pt SACs for viable implementation in PEMFCs,various technical challenges and several potential research directions are outlined.

关键词： oxygen reduction electrocatalysis Pt singleatom catalysts conventional Pt-based catalysts design thoughts and synthesis metal-support interactions

Design of integral sliding mode guidance law based on disturbance observer

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Journal of Systems Engineering and Electronics 2024年第1期35卷 186-194页

作者： ZHOU Jianping zhang Wenjie ZHOU hang LI Qiang XIA Qunli School of Aerospace Engineering Beijing Institute of TechnologyBeijing 100081China School of Informatic Engineering Mianyang Techers’CollegeMianyang 62100China Beijing Institute of Electronic System Engineering Beijing 100854China Beijing Institute of Space Long March Vehicle Beijing 100076China

With the increasing precision of guidance,the impact of autopilot dynamic characteristics and target maneuvering abilities on precision guidance is becoming more and more *** order to reduce or even eliminate the autopilot dynamic operation and the target maneuvering influence,this paper suggests a guidance system model involving a novel integral sliding mode guidance law(ISMGL).The method utilizes the dynamic characteristics and the impact angle,combined with a sliding mode surface scheme that includes the desired line-ofsight angle,line-of-sight angular rate,and second-order differential of the angular *** the same time,the evaluation scenario considere the target maneuvering in the system as the external disturbance,and the non-homogeneous disturbance observer estimate the target maneuvering as a compensation of the guidance *** proposed system’s stability is proven based on the Lyapunov stability *** simulations reveale that ISMGL effectively intercepted large maneuvering targets and present a smaller miss-distance compared with traditional linear sliding mode guidance laws and trajectory shaping guidance ***,ISMGL has a more accurate impact angle and fast convergence speed.

关键词： disturbance observer pilot dynamics integral sliding mode impact angle constraint maneuvering target

FPGA implementation of 500-MHz high-count-rate high-time-resolution real-time digital neutron-gamma discrimination for fast liquid detectors

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Nuclear Science and Techniques 2024年第8期35卷 101-113页

作者： Hui‑Yin Shen Jing‑Long zhang Jie zhang Jian‑hang Zhou College of Nuclear Technology and Automation Engineering Chengdu University of TechnologyChengdu 610059China Southwestern Institute of Physics P.O.Box 432Chengdu 610041China

Fast neutron flux measurements with high count rates and high time resolution have important applications in equipment such as *** this study,real-time neutron and gamma discrimination was implemented on a self-developed 500-Msps,12-bit digitizer,and the neutron and gamma spectra were calculated directly on an FPGA.A fast neutron flux measurement system with BC-501A and EJ-309 liquid scintillator detectors was developed and a fast neutron measurement experiment was successfully performed on the HL-2 M tokamak at the Southwestern Institute of Physics,*** experimental results demonstrated that the system obtained the neutron and gamma spectra with a time accuracy of 1 *** count rates of up to 1 Mcps,the figure of merit was greater than 1.05 for energies between 50 keV and 2.8 MeV.

关键词： Neutron-gamma discrimination Liquid scintillation detector Real-time spectrum analyzer