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Tuning Structural and Electronic Configuration of FeN_(4) via External S for Enhanced Oxygen Reduction Reaction

Energy & Environmental Materials 2024年第2期7卷 93-101页

作者： Shidong Li Lixue Xia Jiantao Li Zhuo Chen Wei Zhang Jiexin Zhu Ruohan Yu Fang Liu Sungsik Lee Yan Zhao Liang Zhou Liqiang Mai State Key laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Foshan Xianhu laboratory of the Advanced Energy Science and Technology Guangdong laboratory Foshan 528200China Chemical Sciences and Engineering Division Argonne National Laboratory9700 South Cass AvenueLemontIL 60439USA NRC(Nanostructure Research Centre) Wuhan University of TechnologyWuhan 430070China X-ray Science Division Advanced Photon SourcesArgonne National Laboratory9700 South CassAvenueLemontIL 60439USA State Key laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China Hubei Longzhong laboratory Xiangyang 441000China

The Fe-N-C material represents an attractive oxygen reduction reaction electrocatalyst,and the FeN_(4)moiety has been identified as a very competitive catalytic active *** tuning of the coordination structure of FeN_(4)has an essential impact on the catalytic ***,we construct a sulfur-modified Fe-N-C catalyst with controllable local coordination environment,where the Fe is coordinated with four in-plane N and an axial external *** external S atom affects not only the electron distribution but also the spin state of Fe in the FeN_(4)active *** appearance of higher valence states and spin states for Fe demonstrates the increase in unpaired *** the above characteristics,the adsorption and desorption of the reactants at FeN_(4)active sites are optimized,thus promoting the oxygen reduction reaction *** work explores the key point in electronic configuration and coordination environment tuning of FeN_(4)through S doping and provides new insight into the construction of M-N-C-based oxygen reduction reaction catalysts.

关键词： coordination structure electronic configuration FeN_(4)moiety oxygen reduction reaction sulfur doping

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A REDUCED ORDER SCHWARZ METHOD FOR NONLINEAR MULTISCALE ELLIPTIC EQUATIONS BASED ON TWO-LAYER NEURAL NETWORKS

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Journal of Computational Mathematics 2024年第2期42卷 570-596页

作者： Shi Chen Zhiyan Ding Qin Li Stephen J.Wright Mathematics Department University of Wisconsin-MadisonMadisonWI 53706USA Department of Mathematics University of California-BerkeleyBerkeley CA 94720USA Mathematics Department and Discovery Institute University of Wisconsin-Madison MadisonWI 53706USA Computer Sciences Department University of WisconsinMadisonWI 53706USA

Neural networks are powerful tools for approximating high dimensional data that have been used in many contexts,including solution of partial differential equations(PDEs).We describe a solver for multiscale fully nonlinear elliptic equations that makes use of domain decomposition,an accelerated Schwarz framework,and two-layer neural networks to approximate the boundary-to-boundarymap for the subdomains,which is the key step in the Schwarz ***,the boundary-to-boundary map requires solution of boundary-value elliptic problems on each *** leveraging the compressibility of multiscale problems,our approach trains the neural network offline to serve as a surrogate for the usual implementation of the boundary-to-boundary *** method is applied to a multiscale semilinear elliptic equation and a multiscale p-Laplace *** both cases we demonstrate significant improvement in efficiency as well as good accuracy and generalization performance.

关键词： Nonlinear homogenization Multiscale elliptic problem Neural networks Do-main decomposition

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Structural Stability of Natural Magnesiochromite at High-Temperature-Pressure Conditions

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Journal of Earth Science 2024年第4期35卷 1196-1203页

作者： Shuyu Jin Xiang Wu Yungui Liu Yanfei Zhang Chao Wang State Key laboratory of Geological Processes and Mineral Resources China University of GeosciencesWuhan430074China College of Gems and Materials Hebei GEO UniversityShijiazhuang050031China

The podiform chromitites in the Luobusha ophiolite have been thought to experience a very deep formation,but the maximum depth is still an open ***,we have investigated the structural stability of natural magnesiochromite using the synchrotron-based powder X-ray diffraction and diamond anvil cells up to 48.6 GPa and 2450 *** results have shown that spinel-type magnesiochromite first decomposes into corundum-type‘Cr_(2)O_(3)’+B1-type‘MgO’at 11–14 GPa and 1250–1450 K,then modified ludwigite(mLd)-type‘Mg_(2)Cr_(2)O_(5)’+corundum-type‘Cr_(2)O_(3)’at 14.3–20.5 GPa and 1300–2000 K,and finally CaTi_(2)O_(4)-type phase at 24.5 *** the quenching procession from high-temperature-pressure conditions,the mLd-type phase appeared again and was kept at ambient *** also obtained the isothermal equation states of spinel-type and CaTi_(2)O_(4)-type phases,revealing the composition effect on their *** on the updated results,we propose chromitites could not experience pressure exceeding∼14.3 GPa(approximate maximum depth∼400 km)in the subduction-recycling genesis model.

关键词： chromite high-temperature and high-pressure phase transitions equation of state chromitites genesis

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Machine Learning Analysis of Impact of Western US Fires on Central US Hailstorms

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Advances in Atmospheric Sciences 2024年第7期41卷 1450-1462页

作者： Xinming LIN Jiwen FAN Yuwei ZHANG ZJason HOU Pacific Northwest national laboratory RichlandWA 99354USA argonne national laboratory LemontIL 60439USA

Fires,including wildfires,harm air quality and essential public services like transportation,communication,and *** fires can also influence atmospheric conditions,including temperature and aerosols,potentially affecting severe convective ***,we investigate the remote impacts of fires in the western United States(WUS)on the occurrence of large hail(size:≥2.54 cm)in the central US(CUS)over the 20-year period of 2001–20 using the machine learning(ML),Random Forest(RF),and Extreme Gradient Boosting(XGB)*** developed RF and XGB models demonstrate high accuracy(>90%)and F1 scores of up to 0.78 in predicting large hail occurrences when WUS fires and CUS hailstorms coincide,particularly in four states(Wyoming,South Dakota,Nebraska,and Kansas).The key contributing variables identified from both ML models include the meteorological variables in the fire region(temperature and moisture),the westerly wind over the plume transport path,and the fire features(i.e.,the maximum fire power and burned area).The results confirm a linkage between WUS fires and severe weather in the CUS,corroborating the findings of our previous modeling study conducted on case simulations with a detailed physics model.

关键词： wildfire severe convective storm hailstorm machine learning

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Deciphering the Oxygen Absorption Pre-edge: A Caveat on its Application for Probing Oxygen Redox Reactions in Batteries

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Energy & Environmental Materials 2021年第2期4卷 246-254页

作者： Subhayan Roychoudhury Ruimin Qiao Zengqing Zhuo Qinghao Li Yingchun Lyu Jung-Hyun Kim Jun Liu Eungje Lee Bryant J.Polzin Jinghua Guo Shishen Yan Yongsheng Hu Hong Li David Prendergast Wanli Yang Advanced Light Source Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeley CA 94720USA School of Advanced Materials Shenzhen Graduate SchoolPeking UniversityShenzhen 518055China School of Physics National Key Laboratory of Crystal MaterialsShandong UniversityJinan 250100China Beijing national laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Mechanical and Aerospace Engineering The Ohio State UniversityColumbus OH 43210USA R&D department 2M LLC193 Thompson DrHockessin DE 19707USA Chemical Science and Engineering Division argonne national laboratoryargonne IL 60439 USA The Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron Road Berkeley CA 94720 USA

The pre-edges of oxygen-K X-ray absorption spectra have been ubiquitous in transition metal(TM)oxide studies in various fields,especially on the fervent topic of oxygen redox states in battery ***,critical debates remain on the use of the O-K pre-edge variations upon electrochemical cycling as evidences of oxygen redox reactions,which has been a popular practice in the battery *** study presents an investigation of the O-K pre-edge of 55 oxides covering all 3d TMs with different elements,structures,and electrochemical states through combined experimental and theoretical *** is shown unambiguously that the O-K pre-edge variation in battery cathodes is dominated by changing TM-d ***,the pre-edge enables a unique opportunity to project the lowest unoccupied TM-d states onto one common energy window,leading to a summary map of the relative energy positions of the low-lying TM states,with higher TM oxidation states at lower energies,corresponding to higher electrochemical *** results naturally clarify some unusual redox reactions,such as Cr^(3+/6+).This work provides a critical clarification on O-K pre-edge interpretation and more importantly a benchmark database of O-K pre-edge for characterizing redox reactions in batteries and other energy materials.

关键词： battery oxygen redox x-ray absorption spectroscopy cathode material redox reaction

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High purity Mn5O8 nanoparticles with a high overpotential to gas evolution reactions for high voltage aqueous sodium-ion electrochemical storage

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Frontiers in Energy 2017年第3期11卷 383-400页

作者： Xiaoqiang SHAN Fenghua GUO Wenqian XU Xiaowei TENG Department of Chemical Engineering University of New Hampshire Durham Nil 03824 USA X-ray Science Division Advanced Photon Source Argonne National Laboratory Argonne IL 60439 USA

Developing electrodes with high specific energy by using inexpensive manganese oxides is of great importance for aqueous electrochemical energy storage （EES） using non-Li charge carriers such as Na-or K-ions. However, the energy density of aqueous EES devices is generally limited by their narrow thermody-namic potential window （-1.23 V）. In this paper, the synthesis of high purity layered MnsO8 nanoparticles through solid state thermal treatment of Mn3O4 spinel nanoparticles, resulting in a chemical formula of [Mn^2＋] [Mn）＋O8^2-], evidenced by Rietveld refinement of synchro-tron-based X-ray diffraction, has been reported. The electro-kinetic analyses obtained from cyclic voltammetry measurements in half-cells have demonstrated that MnsOs electrode has a large overpotential （-0.6 V） towards gas evolution reactions, resulting in a stable potential window of 2.5 V in an aqueous electrolyte in half-ceU measurements. Symmetric full-cells fabricated using Mn508 electrodes can be operated within a stable 3.0 V potential window for 5000 galvanostatic cycles, exhibiting a stable electrode capacity of about 103 mAh/g at a C-rate of 95 with nearly 100% coulombic efficiency and 96% energy efficiency.

关键词： manganese oxides Mn5O8 high voltage aqueous Na-ion storage

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Resolution-enhanced X-ray fluorescence microscopy via deep residual networks

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npj Computational Materials 2023年第1期9卷 1935-1942页

作者： Longlong Wu Seongmin Bak Youngho Shin Yong S.Chu Shinjae Yoo Ian K.Robinson Xiaojing Huang Computational Science Initiative Brookhaven National LaboratoryUptonNY 11973USA Condensed Matter Physics and Materials Science Department Brookhaven National LaboratoryUptonNY 11973USA national Synchrotron Light Source II Brookhaven National LaboratoryUptonNY 11973USA Materials Engineering Research Facility Applied Materials DivisionArgonne National LaboratoryLemontIL 60439USA London Centre for Nanotechnology University College LondonLondon WC1E 6BTUK

Multimodal hard X-ray scanning probe microscopy has been extensively used to study functional materials providing multiple contrast *** instance,combining ptychography with X-ray fluorescence(XRF)microscopy reveals structural and chemical properties *** ptychography can achieve diffraction-limited spatial resolution,the resolution of XRF is limited by the X-ray probe ***,we develop a machine learning(ML)model to overcome this problem by decoupling the impact of the X-ray probe from the XRF *** enhanced spatial resolution was observed for both simulated and experimental XRF data,showing superior performance over the state-of-the-art scanning XRF method with different nano-sized X-ray *** spatial resolutions were also observed for the accompanying XRF tomography *** this probe profile deconvolution with the proposed ML solution to enhance the spatial resolution of XRF microscopy will be broadly applicable across both functional materials and biological imaging with XRF and other related application areas.

关键词： resolution overcome instance

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Machine-learned interatomic potentials by active learning:amorphous and liquid hafnium dioxide

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npj Computational Materials 2020年第1期6卷 803-810页

作者： Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur Christian Holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia Leadership Computing Facility Argonne National LaboratoryArgonneIL 60439USA Institute for Computational Physics Universität StuttgartAllmandring 3Stuttgart 70569Germany Helmholtz-Institute Münster:Ionics in Energy Storage(IEK-12) Forschungszentrum Jülich GmbHCorrensstrasse 46Münster 48149Germany Applied Materials Division Argonne National LaboratoryArgonneIL 60439USA Department of Engineering University of CambridgeTrumpington StreetCambridge CB21PZUK X-ray Science Division Argonne National LaboratoryArgonneIL 60439USA Computational Science Division Argonne National LaboratoryArgonneIL 60439USA

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the GAP *** apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AIMD)*** results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a configuration that reaches the required energy fit ***,molecular dynamics(MD)simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via *** melt and amorphous X-ray structural factors generated from our simulation are in good agreement with *** addition,the calculated diffusion constants are in good agreement with previous ab initio studies.

关键词： amorphous dioxide scheme

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A high-capacity cathode for rechargeable K-metal battery based on reversible superoxide-peroxide conversion

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national Science Review 2021年第10期8卷 33-41页

作者： Yu Qiao Han Deng Zhi Chang Xin Cao Huijun Yang Haoshen Zhou Energy Technology Research Institute National Institute of Advanced Industrial Science and Technology (AIST) Center of Energy Storage Materials &Technology College of Engineering and Applied SciencesJiangsu Key Laboratory of Artificial Functional MaterialsNational Laboratory of Solid State Microstructures and Collaborative Innovation Center of Advanced MicrostructuresNanjing University

As a promising low-cost energy storage device, the development of a rechargeable potassium-ion battery(KIB) is severely hindered by the limited capacity of cathode candidates. Regarded as an attractive capacity-boosting strategy, triggering the O-related anionic redox activity has not been achieved within a sealed KIB system. Herein, in contrast to the typical gaseous open K-Obattery(O/KOredox), we originally realize the reversible superoxide/peroxide(KO/KO) interconversion on a KO-based cathode. Controlled within a sealed cell environment, the irreversible Oevolution and electrolyte decomposition(induced by superoxide anion(O~-) formation) are effectively restrained. Rationally controlling the reversible depth-of-charge at 300 m Ah/g(based on the mass of KO), no obvious cell degradation can be observed during 900 cycles. Moreover, benefitting from electrolyte modification, the KO-based cathode is coupled with a limited amount of K-metal anode(merely 2.5 times excess),harvesting a K-metal full-cell with high energy efficiency(～90%) and long-term cycling stability(over 300 cycles).

关键词： electrochemistry rechargeable battery beyond Li-ion battery long-term cycle life high capacity cathode

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Novel in-capsule synthesis of metal-organic framework for innovative carbon dioxide capture system

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Green Energy & Environment 2023年第3期8卷 767-774页

作者： Wei Yu Ming Gao Guanhe Rim Tony G.Feric Mark L.Rivers Ammar Alahmed Aqil Jamal Ah-Hyung Alissa Park State Key laboratory of Clean Energy Utilization Zhejiang UniversityHangzhou310027China Lenfest Center for Sustainable Energy The Earth InstituteColumbia University918 S.W.Mudd HallMail Code 4711500 W 120th St.New YorkNY10027USA Department of Earth and Environmental Engineering 918 S.W.Mudd HallMail Code 4711500 W 120th St.New YorkNY10027USA Department of Chemical Engineering Columbia UniversityNew YorkNY10027USA University of Chicago ChicagoIL60637USA Research and Development Center Saudi AramcoDhahran31311Saudi Arabia

Metal-Organic Frameworks(MOFs)have been developed as solid sorbents for CO_(2) capture applications and their properties can be controlled by tuning the chemical blocks of their crystalline units.A number of MOFs(e.g.,HKUST-1)have been developed but the question remains how to deploy them for gas-solid ***,the direct use of MOFs as nanocrystals would lead to serious problems and ***,for the first time,we report a novel MOF-based hybrid sorbent that is produced via an innovative in-situ microencapsulated *** a custom-made double capillary microfluidic assembly,double emulsions of the MOF precursor solutions and UV-curable silicone shell fluid are ***,HKUST-1 MOF is successfully synthesized within the droplets enclosed in the gas permeable *** developed MOF-bearing microcapsules uniquely allow the deployment of functional nanocrystals without the challenge of handling ultrafine particles,and further,can selectively reject undesired compounds to protect encapsulated MOFs.

关键词： Encapsulation Metal-Organic Frameworks(MOFs) Carbon capture In-situ microencapsulated synthesis

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