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Data-driven rational design of single-atom materials for hydrogen evolution and sensing

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Nano Research 2024年第4期17卷 3352-3358页

作者： lei zhou Pengfei Tian Bowei Zhang Fu-Zhen Xuan Shanghai Key Laboratory of Intelligent Sensing and Detection Technology East China University of Science and TechnologyShanghai 200237China School of Mechanical and Power Engineering East China University of Science and TechnologyShanghai 200237China Key Laboratory of Pressure Systems and Safety of Ministry of Education East China University of Science and TechnologyShanghai 200237China

Herein we proposed a data-driven high-throughput principle to screen high-performance single-atom materials for hydrogen evolution reaction(HER)and hydrogen sensing by combing the theoretical computations and a topology-based multi-scale convolution kernel machine learning algorithm.After the rational training by 25 groups of data and prediction of all 168 groups of single-atom materials for HER and sensing,respectively,a high prediction accuracy(>0.931 R^(2) score)was achieved by our model.Results show that the promising HER catalysts include Pt atoms in C_(4) and Sc atoms in C_(1)N_(3) coordination environment.Moreover,Y atoms in C_(4) coordination environment and Cd atoms in C_(2)N_(2)-ortho coordination environment were predicted with great potential as hydrogen sensing materials.This method provides a way to accelerate the discovery of innovative materials by avoiding the time-consuming empirical principles in experiments.

关键词： machine learning single-atom materials sensing hydrogen evolution

The growth ofβphase in Mg-Gd-Y-Ni alloy by experimental and first-principles study

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Journal of Magnesium and Alloys 2024年第2期12卷 506-515页

作者： Yiqiang Hao lei zhou Zhiqing Chen Zhixian Zhao Bin Chen School of Materials Science and Engineering Shanghai Jiao Tong University800 Dongchuan RoadShanghai200240China

The paper reports on the atomic investigation aboutβphase in Mg_(96)Gd_(2)Y_(1)Ni_(1) alloy by using the first-principles study and the high-angle annular dark-field scanning transmission electron microscope(HAADF-STEM)corrected by atomic Cs.By using HAADF-STEM,the rectangularβphases were observed in the underage and peak aging stages in Mg_(96)Gd_(2)Y_(1)Ni_(1) alloy.Theβphase could be precipitated from the previously precipitatedβphase,and theβphase grew in steps when it was precipitated.A special transition structure of three atomic layer thicknesses was first observed at the edge of theβphase and the structure of this interface is probably as theβ/Mg_(1) interface for the analysis of thermodynamic characterization and electronic characterization.Theβ'phase and theβ_(H) structure were precipitated only at the edge of the length directions of theβphase.Theβ'phase continues to grow into aβphase directly without the formation ofβ_(1) phase,resulting in an increase in the length of theβphase,which is discovered for the first time.

关键词： HAADF-STEM First-principles study Mg-Gd-Y-Ni alloy βphase Growth Interface

Controlled fluorescent switch based on a cation grease/brake rotor system of pillar[5]arene

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Chinese Chemical Letters 2024年第3期35卷 5-7页

作者： Wei-lei zhou Siwei Wang Yong Chen College of Chemistry and Material Science Inner Mongolia Key Laboratory of Chemistry for Nature Products and Synthesis for Functional MoleculesInnovation Team of Optical Functional Molecular DevicesInner Mongolia Minzu UniversityTongliao 028000China College of Chemistry Nankai UniversityTianjin 300071China

In recent years,molecular shuttles,motors,pumps,and elevators,etc.could specifically respond external physical or chemical stimuli including light,temperature,pH,redox,solvent and chemical additive to change the struc... 详细信息

关键词： additive system showing

Polymer ionogels and their application in flexible ionic devices

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SmartMat 2024年第2期5卷 4-42页

作者： Jinqiao Wen lei zhou Tengling Ye Department of Applied Chemistry School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbinChina State Key Laboratory of Luminescent Materials and Devices South China University of TechnologyGuangzhouChina

Polymer ionogel(PIG)is a new type of flexible,stretchable,and ion-conductive material,which generally consists of two components(polymer matrix materials and ionic liquids/deep eutectic solvents).More and more attention has been received owing to its excellent properties,such as nonvolatility,good ionic conductivity,excellent thermal stability,high electrochemical stability,and transparency.In this review,the latest research and developments of PIGs are comprehensively reviewed according to different polymer matrices.Particularly,the development of novel structural designs,preparation methods,basic properties,and their advantages are respectively summarized.Furthermore,the typical applications of PIGs in flexible ionic skin,flexible electrochromic devices,flexible actuators,and flexible power supplies are reviewed.The novel working mechanism,device structure design strategies,and the unique functions of the PIG-based flexible ionic devices are briefly introduced.Finally,the perspectives on the current challenges and future directions of PIGs and their application are discussed.

关键词： electrochromism device flexible ionic devices flexible ionic skin ionic liquid ionogel

Cu/Mo2C synthesized through Anderson-type polyoxometalates modulate interfacial water structure to achieve hydrogen evolution at high current density

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Nano Research 2024年第4期17卷 2546-2554页

作者： Dunyuan Jin Fen Qiao Yan zhou Junfeng Wang Kecheng Cao Jing Yang Jikang Zhao lei zhou Haitao Li School of Energy and Power Engineering Jiangsu UniversityZhenjiang 212013China School of Physical Science and Technology and Shanghai Key Laboratory of High-resolution Electron Microscopy ShanghaiTech UniversityShanghai 201210China Institute for Energy Research Jiangsu UniversityZhenjiang 212013China

The development of efficient non-precious metal catalysts is important for the large-scale application of alkaline hydrogen evolution reaction(HER).Here,we synthesized a composite catalyst of Cu and Mo_(2)C(Cu/Mo_(2)C)using Anderson-type polyoxometalates(POMs)synthesized by the facile soaking method as precursors.The electronic interaction between Cu and Mo_(2)C drives the positive charge of Cu,alleviating the strong adsorption of hydrogen at the Mo site by modulating the d-band center of Mo_(2)C.By studying the interfacial water structure using in situ attenuated total reflection surface-enhanced infrared absorption spectroscopy(ATR-SEIRAS),we determined that the positively charged Cu crystals have the function of activating water molecules and optimizing the interfacial water structure.The interfacial water of Cu/Mo_(2)C contains a large amount of free water,which could facilitate the transport of reaction intermediates.Due to activated water molecules and optimized interfacial water structure and hydrogen adsorption energy,the overpotential of Cu/Mo_(2)C is 24 mV at a current density of 10 mA·cm^(-2) and 178 mV at a current density of 1000 mA·cm^(-2).This work improves catalyst performance in terms of interfacial water structure optimization and deepens the understanding of water-mediated catalysis.

关键词： electrocatalytic hydrogen production interfacial water charge transport d band center in situ attenuated total reflection surface-enhanced infrared absorption spectroscopy(ATR-SEIRAS)

Effect of dynamic loading orientation on fracture properties of surrounding rocks in twin tunnels

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第2期16卷 393-409页

作者： Ze Deng Zheming Zhu lei zhou leijun Ma Jianwei Huang Yao Zhang Key Laboratory of Deep Earth and Engineering(Ministry of Education) College of Architecture and EnvironmentSichuan UniversityChengdu610065China Failure Mechanics and Engineering Disaster Prevention Key Laboratory of Sichuan Province College of Architecture and EnvironmentSichuan UniversityChengdu610065China Institute for Disaster Management and Reconstruction Sichuan UniversityChengdu610065China

For expedited transportation,vehicular tunnels are often designed as two adjacent tunnels,which frequently experience dynamic stress waves from various orientations during blasting excavation.To analyze the impact of dynamic loading orientation on the stability of the twin-tunnel,a split Hopkinson pressure bar(SHPB)apparatus was used to conduct a dynamic test on the twin-tunnel specimens.The two tunnels were rotated around the specimen’s center to consider the effect of dynamic loading orientation.LS-DYNA software was used for numerical simulation to reveal the failure properties and stress wave propagation law of the twin-tunnel specimens.The findings indicate that,for a twin-tunnel exposed to a dynamic load from different orientations,the crack initiation position appears most often at the tunnel corner,tunnel spandrel,and tunnel floor.As the impact direction is created by a certain angle(30°,45°,60°,120°,135°,and 150°),the fractures are produced in the middle of the line between the left tunnel corner and the right tunnel spandrel.As the impact loading angle(a)is 90°,the tunnel sustains minimal damage,and only tensile fractures form in the surrounding rocks.The orientation of the impact load could change the stress distribution in the twin-tunnel,and major fractures are more likely to form in areas where the tensile stress is concentrated.

关键词： Twin-tunnel Dynamic load Split Hopkinson pressure bar(SHPB) Fracture mode Stress distribution Displacement field distribution

Knowledge,Attitude,and Practice Towards Mpox and Associated Factors Among HIV-Infected Individuals—Beijing Municipality,China,2023

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China CDC weekly 2024年第7期6卷 109-117,I0001,I0002页

作者： Yue Gu Ruiqi Ren Jing Han Wenqing Bai Yuanyuan Zhang Haoliang Liu Zhaohe Li Chao Li Rui Song lei zhou Chinese Center for Disease Control and Prevention BeijingChina National Center for Infectious Diseases Beijing Ditan HospitalCapital Medical UniversityBeijingChina Beijing Key Laboratory of Emerging Infectious Diseases Institute of Infectious DiseasesBeijing Ditan HospitalCapital Medical UniversityBeijingChina Nanjing Medical University Nanjing CityJiangsu ProvinceChina

Summary What is already known about this topic?Approximately 50%of patients with mpox are human immunodeficiency virus(HIV)-infected globally.Studies have shown that individuals with advanced HIV infection tend to hav... 详细信息

关键词： mortality Infect clinical

An exo Probe-based Reverse Transcription and Recombinase Polymerase Amplification for Rapid Detection of Feline Calicivirus in Cats

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Biomedical and Environmental Sciences 2024年第3期37卷 325-330页

作者： MU Hong Yun zhou Hong lei JING Zheng LU Wei ZHANG Jian Wei Jiangsu Agri-animal Husbandry Vocational College Taizhou 225300JiangsuChina Boehringer Ingelheim Animal Health(Shanghai)Co. LTD.Shanghai 200040China

Feline calicivirus(FCV)was a highly prevalent RNA virus causing upper respiratory tract infections in cats through the mouth and nose around the world,result in the death of cats especially under 1 year old with upper respiratory tract disease(URTD)and virulent systemic disease(FCV-VSD)[1].Infected cats usually presented with mouth ulcers,salivation and gingivitis-stomatitis.Furthermore,both recovered cats and asymptomatic carriers can still carry and spread the FCV virus for extended periods of time,contributing to the potential for outbreak.This presented a significant threat to the health and lives of cats,and rare wildlife and took a heavy financial loss on the pet industry,making the prevention and control of the virus difficult.Hence,rapid identification of FCV in clinical samples was necessary to prevent the spread of FCV and avoid financial loss.

关键词： prevention respiratory Probe

Importance of periphytic biofilms for carbon cycling in paddy fields:A review

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Pedosphere 2024年第1期34卷 36-43页

作者： lei zhou Yonghong WU Junzhuo LIU Pengfei SUN Ying XU Jan DOLFING Robert GMSPENCER Erik JEPPESEN State Key Laboratory of Soil and Sustainable Agriculture Institute of Soil ScienceChinese Academy of SciencesNanjing 210008China Zigui Three Gorges Reservoir Ecosystem Observation and Research Station of Ministry of Water Resources of the People's Republic of ChinaYichang 443605China College of Nanjing University of Chinese Academy of SciencesNanjing 211135China Faculty of Energy and Environment Northumbria UniversityNewcastle upon Tyne NE18QHUK Department of Earth Ocean and Atmospheric ScienceFlorida State UniversityTallahassee FL 32306USA Department of Ecoscience&Centre for Water Technology(WATEC) Aarhus UniversityAarhus DK-8000Denmark Sino-Danish Centre for Education and Research Beijing 100049China Limnology Laboratory Department of Biological Sciences and Centre for Ecosystem Research and Implementation(EKOSAM)Middle East Technical UniversityAnkara 06800Turkiye Institute of Marine Sciences Middle East Technical UniversityMersin 33731Turkiye

Paddy fields play an important role in global carbon(C) cycling and are an important source of methane(CH_(4)) emissions. Insights into the processes influencing the dynamics of soil organic C(SOC) in paddy fields are essential for maintaining global soil C stocks and mitigating climate change. Periphytic biofilms composed of microalgae, bacteria, and other microorganisms are ubiquitous in paddy fields, where they directly mediate the transfer of elements at the soil-water interface. However, their contributions to C turnover and exchange have been largely neglected. Periphytic biofilms affect and participate in soil C dynamics by altering both abiotic(e.g., pH and redox potential) and biotic conditions(e.g., microbial community composition and metabolism). This review summarizes the contributions of periphytic biofilms to soil C cycling processes, including carbon dioxide fixation, SOC mineralization, and CH_(4) emissions. Future research should be focused on: i) the mechanisms underlying periphytic biofilm-induced C fixation and turnover and ii) quantifying the contributions of periphytic biofilms to soil C uptake, stabilization, and sequestration in paddy fields.

关键词： carbon fixation carbon mineralization carbon sequestration methane emission microbial aggregates soil organic carbon