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High-throughput screening of single-atom catalysts confined in monolayer black phosphorus for efficient nitrogen reduction reaction

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Nano Research 2024年第4期17卷 2360-2367页

作者： Xiao-Yan Li Manyi Duan pengfei Ou Department of Electrical and Computer Engineering University of TorontoTorontoOntario M5S 1A4Canada School of Physics and Electronic Engineering Sichuan Normal UniversityChengdu 610101China Department of Chemistry Northwestern UniversityEvanstonIL 60208USA

The discovery of metal-nitrogen centers as the active sites for electrolysis has aroused significant interest in utilizing single-atom catalysts for nitrogen reduction reaction(NRR).Properly designed nanostructured catalysts that strongly interact with nitrogen molecules(N_(2))can promote adsorption and activation,thereby resulting in efficient catalysts with high stability,activity,and selectivity.In this study,using density functional theory calculations,we selected monolayer black phosphorus(BP)as the substrate and screened a series of single-atom transition metals confined in tri-coordinated and tetra-coordinated active centers(without and with N dopants)to electro-catalyze NRR.As a result,we have identified two promising candidates(Hf_(1)-N_(1)P_(2)-1 and Tc_(1)-N_(4)),which exhibit not only low overpotentials of 0.56 and 0.49 V but also high thermodynamic and electrochemical stability,as well as good selectivity towards NRR over the competing hydrogen evolution reaction.We also demonstrate the ability of Hf_(1)-N_(1)P_(2)-1 and Tc_(1)-N_(4) to activate and hydrogenate N_(2) by donating electrons and regulating charge transfer.This study not only predicts new BP-based promising catalysts but also provides guidance for the rational design of high-performance NRR electrocatalysts under ambient conditions.

关键词： N_(2) electroreduction reaction single-atom catalysts black phosphorus density functional theory high-throughput calculations

A Possible γ-Ray Pulsation from PSR J1740-5340B in the Globular Cluster NGC 6397

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Research in Astronomy and Astrophysics 2024年第1期24卷 285-291页

作者： Jiao Zheng pengfei Zhang Li Zhang Department of Astronomy School of Physics and AstronomyKey Laboratory of Astroparticle Physics of Yunnan ProvinceYunnan UniversityKunming 650091China

Recently, a new radio millisecond pulsar(MSP) J1740-5340B, hosted in the globular cluster(GC) NGC 6397,was reported with a 5.78 ms spin period in an eclipsing binary system with a 1.97 days orbital period. Based on a modified radio ephemeris updated by tool tempo2, we analyze the ~15 yr γ-ray data obtained from the Large Area Telescope on board the Fermi Gamma-ray Space Telescope and detect PSR J1740-5340B's γ-ray pulsation at a confidence level of ~4σ with a weighted H-test value of ~26. By performing a phase-resolved analysis, the γ-ray luminosity in on-pulse interval of PSR J1740-5340B is L_(γ)~ 3.8 × 10^(33) erg s^(-1) using NGC 6397's distance of 2.48 kpc. And γ-rays from the on-pulse part of PSR J1740-5340B contribute ~90% of the total observed γ-ray emissions from NGC 6397. No significant γ-ray pulsation of another MSP J1740-5340A in the GC is detected.Considering that the previous four cases of MSPs in GCs, more data in γ-ray, X-ray, and radio are encouraged to finally confirm the γ-ray emissions from MSP J1740-5340B, especially starving for a precise ephemeris.

关键词： gamma-rays:galaxies (stars:)pulsars:individual(PSR J1740-5340B) (Galaxy:)globular clusters:individual(NGC 6397)

Prediction of subsurface settlement induced by shield tunnelling in sandy cobble stratum

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第1期16卷 192-212页

作者： Fan Wang Xiuli Du pengfei Li Key Laboratory of Urban Security and Disaster Engineering Ministry of EducationBeijing University of TechnologyBeijing100124China

This study focuses on the analytical prediction of subsurface settlement induced by shield tunnelling in sandy cobble stratum considering the volumetric deformation modes of the soil above the tunnel crown.A series of numerical analyses is performed to examine the effects of cover depth ratio(C/D),tunnel volume loss rate(h t)and volumetric block proportion(VBP)on the characteristics of subsurface settle-ment trough and soil volume loss.Considering the ground loss variation with depth,three modes are deduced from the volumetric deformation responses of the soil above the tunnel crown.Then,analytical solutions to predict subsurface settlement for each mode are presented using stochastic medium theory.The influences of C/D,h t and VBP on the key parameters(i.e.B and N)in the analytical expressions are discussed to determine the fitting formulae of B and N.Finally,the proposed analytical solutions are validated by the comparisons with the results of model test and numerical simulation.Results show that the fitting formulae provide a convenient and reliable way to evaluate the key parameters.Besides,the analytical solutions are reasonable and available in predicting the subsurface settlement induced by shield tunnelling in sandy cobble stratum.

关键词： Shield tunnelling Sandy cobble stratum Subsurface settlement Volumetric deformation mode Stochastic medium theory

Reassessing the contributions of terrestrial waters to sea level variations in the South China Sea and its response to alternating ENSO events

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Science China Earth Sciences 2024年第7期67卷 2253-2267页

作者： pengfei YANG Hok Sum FOK Zhongtian MA MOE Key Laboratory of Geospace Environment and Geodesy&MNR Key Laboratory of Geophysical Geodesy School of Geodesy and GeomaticsWuhan UniversityWuhan 430079China Hubei Luojia Laboratory Wuhan 730079China Department of Land Surveying and Geo-Informatics The Hong Kong Polytechnic UniversityHong Kong 999077China

Regional sea level variability is linked to regional terrestrial water and the El Ni?o-Southern Oscillation(ENSO).This study assessed the relationships between the sea level variations in the South China Sea(SCS)and ENSO,the impact of terrestrial water storage(TWS)on non-steric sea level(NSSL),and the contributions of steric sea level(SSL)and NSSL to sea level anomaly(SLA),respectively.From 2003 to 2015,the SLAs exhibited a long-term trend of 6.65±0.78 mm/yr,which was primarily attributed to the SSLs.Additionally,during 2003-2015,ENSO events alternating with varying intensities might also be responsible for the unusually high SLA trend.Compared to the SSLs,the NSSLs contributed the seasonal signals to the SLAs,while the NSSLs changes were largely explained by the TWS in the Mekong River Basin at the seasonal scale and in the Pearl River Basin and Red River Basin at other time scales.In contrast to the TWS,the contributions of precipitation and evapotranspiration were relatively minor.A negative correlation between the sea level variations and ENSO was also found,with cross-correlation coefficients between the oceanic Ni?o index and SLAs/SSLs/NSSLs of -0.36/-0.37/-0.62 with lags of 2/3/2 months,respectively.These findings systematically reassessed the contributions of different components to the sea level variations.This study provided a benchmark for in-depth analysis of the impacts of terrestrial water and other potential causes on sea level rise in the SCS.

关键词： South China Sea Sea level variations Terrestrial water storage ENSO

Microstructure and mechanical properties stability of pre-hardening treatment in Al-Cu alloys for pre-hardening forming process

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International Journal of Minerals,Metallurgy and Materials 2024年第3期31卷 539-551页

作者： Liping Tang pengfei Wei Zhili Hu Qiu Pang Hubei Longzhong laboratory Xiangyang 441000China Hubei Key Laboratory of Advanced Technology for Automotive Components School of Automotive EngineeringWuhan University of TechnologyWuhan 430070China Hubei Engineering Research Center for Green&Precision Material Forming Wuhan University of TechnologyWuhan 430070China Key Laboratory of Metallurgical Equipment and Control Technology of Ministry of Education School of Machinery and AutomationWuhan University of Science and TechnologyWuhan 430081China

The stability of the microstructure and mechanical properties of the pre-hardened sheets during the pre-hardening forming(PHF)process directly determines the quality of the formed components.The microstructure stability of the pre-hardened sheets was in-vestigated by differential scanning calorimetry(DSC),transmission electron microscopy(TEM),and small angle X-ray scattering(SAXS),while the mechanical properties and formability were analyzed through uniaxial tensile tests and formability tests.The results in-dicate that the mechanical properties of the pre-hardened alloys exhibited negligible changes after experiencing 1-month natural aging(NA).The deviations of ultimate tensile strength(UTS),yield strength(YS),and sheet formability(Erichsen value)are all less than 2%.Also,after different NA time(from 48 h to 1 month)is applied to alloys before pre-hardening treatment,the pre-hardened alloys possess stable microstructure and mechanical properties as well.Interestingly,with the extension of NA time before pre-hardening treatment from 48 h to 1 month,the contribution of NA to the pre-hardening treatment is limited.Only a yield strength increment of 20 MPa is achieved,with no loss in elongation.The limited enhancement is mainly attributed to the fact that only a limited number of clusters are transformed into Guinier-Preston(GP)zones at the early stage of pre-hardening treatment,and the formation ofθ''phase inhibits the nucleation and growth of GP zones as the precipitated phase evolves.

关键词： Al-Cu alloy pre-hardened alloy natural aging mechanical properties microstructure

Multiphase Interfacial Regulation Based on Hierarchical Porous Molybdenum Selenide to Build Anticorrosive and Multiband Tailorable Absorbers

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Nano-Micro Letters 2024年第1期16卷 85-105页

作者： Tianbao Zhao Zirui Jia Jinkun Liu Yan Zhang Guanglei Wu pengfei Yin College of Science Sichuan Agricultural UniversityYa’an 625014People’s Republic of China Institute of Materials for Energy and Environment State Key Laboratory of Bio‑Fibers and Eco‑TextilesCollege of Materials Science and EngineeringQingdao UniversityQingdao 266071People’s Republic of China College of Chemistry and Chemical Engineering Qingdao UniversityQingdao 266071People’s Republic of China

Electromagnetic wave(EMW)absorbing materials have an irreplaceable position in the field of military stealth as well as in the field of electromagnetic pollution control.And in order to cope with the complex electromagnetic environment,the design of multifunctional and multiband high efficiency EMW absorbers remains a tremendous challenge.In this work,we designed a three-dimensional porous structure via the salt melt synthesis strategy to optimize the impedance matching of the absorber.Also,through interfacial engineering,a molybdenum carbide transition layer was introduced between the molybdenum selenide nanoparticles and the three-dimensional porous carbon matrix to improve the absorption behavior of the absorber.The analysis indicates that the number and components of the heterogeneous interfaces have a significant impact on the EMW absorption performance of the absorber due to mechanisms such as interfacial polarization and conduction loss introduced by interfacial engineering.Wherein,the prepared MoSe_(2)/MoC/PNC composites showed excellent EMW absorption performance in C,X,and Ku bands,especially exhibiting a reflection loss of−59.09 dB and an effective absorption bandwidth of 6.96 GHz at 1.9 mm.The coordination between structure and components endows the absorber with strong absorption,broad bandwidth,thin thickness,and multi-frequency absorption characteristics.Remarkably,it can effectively reinforce the marine anticorrosion property of the epoxy resin coating on Q235 steel substrate.This study contributes to a deeper understanding of the relationship between interfacial engineering and the performance of EMW absorbers,and provides a reference for the design of multifunctional,multiband EMW absorption materials.

关键词： Interfacial engineering Anticorrosion Multiband Electromagnetic wave absorber

Quasi-two-dimensional strong liquid-like dynamics of surface atoms in metallic glasses

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Science China(Physics,Mechanics & Astronomy) 2024年第3期67卷 102-109页

作者： Bing Wang Xuanqiao Gao Rui Su pengfei Guan School of Physical Science and Technology Northwestern Polytechnical UniversityXi'an 710072China Innovation Center NPU Chongqing Northwestern Polytechnical UniversityChongqing 401135China School of Mechanics Civil Engineering and ArchitectureNorthwestern Polytechnical UniversityXi'an 710072China Northwest Institute for Nonferrous Metal Research Xi'an 710016China Institute of Advanced Magnetic Materials College of Materials and Environmental EngineeringHangzhou Dianzi University Hangzhou 310018China Beijing Computational Science Research Center Beijing 100093China

The fast dynamic properties of the surface of metallic glasses(MGs) play a critical role in determining their potential applications. However, due to the significant difference in thermal history between atomic simulation models and laboratory-made samples, the atomic-scale behaviors of the fast surface dynamics of MGs in experiments remain uncertain. Herein, we prepared model MG films with notable variations in thermal stability using a recently developed efficient annealing protocol, and investigated their atomic-scale dynamics systematically. We found that the dynamics of surface atoms remain invariant, whereas the difference in dynamical heterogeneity between surface and interior regions increases with the improvement of thermal stability. This can be associated with the more pronounced correlation between atomic activation energy spectra and depth from the surface in samples with higher thermal stability. In addition, dynamic anisotropy appears for surface atoms, and their transverse dynamics are faster than normal components, which can also be interpreted by activation energy spectra. Our results reveal the presence of strong liquid-like atomic dynamics confined to the surface of laboratory-made MGs, illuminating the underlying mechanisms for surface engineering design, such as cold joining by ultrasonic vibrations and superlattice growth.

关键词： metallic glasses thermal stability invariant surface dynamics potential energy landscape dynamic anisotropy and heterogeneity

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

Study on theoretical model for electrical explosion resistivity of Al/Ni reactive multilayer foil

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Defence Technology（防务技术） 2024年第2期32卷 348-356页

作者： Zehao Wang Tao Wang pengfei Xue Mingyu Li Qingxuan Zeng State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China China Ship Development and Design Center Wuhan 430064China

Al/Ni reactive multilayer foil(RMF)possesses excellent comprehensive properties as a promising substitute for traditional Cu bridge.A theoretical resistivity model of Al/Ni RMF was developed to guide the optimization of EFIs.Al/Ni RMF with different bilayer thicknesses and bridge dimensions were prepared by MEMS technology and electrical explosion tests were carried out.According to physical and chemical reactions in bridge,the electrical explosion process was divided into 5 stages:heating of condensed bridge,vaporization and diffusion of Al layers,intermetallic combination reaction,intrinsic explosion,ionization of metal gases,which are obviously shown in measured voltage curve.Effects of interface and grain boundary scattering on the resistivity of film metal were considered.Focusing on variations of substance and state,the resistivity was developed as a function of temperature at each stage.Electrical explosion curves were calculated by this model at different bilayer thicknesses,bridge dimensions and capacitor voltages,which showed an excellent agreement with experimental ones.

关键词： Al/Ni reactive multilayer foil Electrical explosion Resistivity model Phase transition Calculation