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Full reaction mechanism of hydrogen peroxide catalyzed by reductive CoP nanoparticles:the enzyme-like activity

science China Chemistry 2023年第4期66卷 1221-1227页

作者： Kaiwei Wan Chang Long Bing Jiang Minmin Liang Zhiyong Tang Hui Wang Xinghua Shi Laboratory of Theoretical and Computational Nanoscience CAS Key Laboratory of Nanosystem and Hierarchical FabricationCAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Molecular Electrochemistry Laboratory Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaChengdu 610054China Experimental Center of Advanced Materials School of Materials Science&EngineeringBeijing Institute of TechnologyBeijing 100081China

The hydrogen peroxide(H2O2)catalyzed by nanoparticles(NPs)demonstrates potential broad applications in the field of biomedicine and environmental ***,a systematic understanding of the catalytic mechanism severely limited the rational design of NPs with better enzyme-like activity and ***,compared with the widely concerned Fe3O4NPs,the decomposition process of H_(2)O_(2) on reductive Co P NPs and p H-regulated peroxidase-and catalase-like activities with 3,3′,5,5′-tetramethylbenzidine(TMB)as reductive substrates were *** results show that OH·radical intermediates generated from the decomposition of H2O2*/OOH*at acidic conditions and complexed with TMB via H-bonds(complexed OH·)are the principal oxidant of TMB rather than free OH·as ***,the produced O*/OH*on Co P NPs shows negligible oxidation activity due to the strong reducibility of *** high coverage of O*/OH*from the dissociation of H2O2(H2O)at neutral(alkaline)p H conditions on Co P NPs enhances the dehydrogenation of H_(2)O_(2) to O2,leading to the transition between peroxidase-and catalase-like activities.

关键词： CoP nanoparticle peroxidase,catalase DFT calculations heterogeneous catalysis

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Detecting lithium plating dynamics in a solid-state battery with operando X-ray computed tomography using machine learning

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npj computational Materials 2023年第1期9卷 1402-1410页

作者： Ying Huang David Perlmutter Andrea Fei-Huei Su Jerome Quenum Pavel Shevchenko Dilworth Y.Parkinson Iryna V.Zenyuk Daniela Ushizima Department of Materials Science&Engineering University of California IrvineIrvineCaliforniaUSA National Fuel Cell Research Center University of California IrvineIrvineCaliforniaUSA Applied Math and Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCaliforniaUSA Department of Chemical&Biomolecular Engineering University of California IrvineIrvineCaliforniaUSA Department of Electrical Engineering and Computer Sciences College of EngineeringUniversity of California BerkeleyBerkeleyCaliforniaUSA Advanced Photon Source Argonne National Laboratory9700 South Cass AvenueLemontIllinoisUSA Advanced Light Source Lawrence Berkeley National LaboratoryBerkeleyCaliforniaUSA Berkeley Institute for Data Science University of California BerkeleyBerkeleyCaliforniaUSA

Operando X-ray micro-computed tomography(µCT)provides an opportunity to observe the evolution of Li structures inside pouch *** is an essential step to quantitatively analyzingµCT datasets but is challenging to achieve on operando Li-metal battery datasets due to the low X-ray attenuation of the Li metal and the sheer size of the ***,we report a computational approach,batteryNET,to train an Iterative Residual U-Net-based network to detect Li *** resulting semantic segmentation shows singular Li-related component changes,addressing diverse morphologies in the *** addition,visualizations of the dead Li are provided,including calculations about the volume and effective thickness of electrodes,deposited Li,and redeposited *** also report discoveries about the spatial relationships between these *** approach focuses on a method for analyzing battery performance,which brings insight that significantly benefits future Li-metal battery design and a semantic segmentation transferrable to other datasets.

关键词： battery lithium state

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A hybrid lithium sulfonated polyoxadiazole derived single-ion conducting gel polymer electrolyte enabled effective suppression of dendritic lithium growth

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Chinese Chemical Letters 2022年第2期33卷 1025-1031页

作者： Dazhe Li Longbo Luo Jiadeng Zhu Haimei Qin Pengqing Liu Zhaomei Sun Yi Lei Mengjin Jiang College of Polymer Science&Engineering Sichuan UniversityChengdu 610065China Chemical Sciences Division Oak Ridge National LaboratoryOak RidgeTN 37831United States State Key Laboratory for Physical Chemistry of Solid Surfaces Fujian Provincial Key Lab of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China

Lithium metal is deemed as an ideal anode material in lithium-ion batteries because of its ultrahigh theoretical specific capacity and the lowest redox ***,the rapid capacity attenuation and inferior security resulting from the dendritic lithium growth severely limit its *** a novel hybrid gel polymer electrolyte (GPE) based on electrospun lithium sulfonated polyoxadiazole (LiSPOD) nanofibrous membrane swelled by lithium bis(trifluoromethanesulfonyl)imide (Li TFSI) ether liquid electrolyte is proposed to address the issue of lithium *** Li-SPOD membrane synthesized by a simple one-pot method exhibits excellent mechanical strength and thermal resistance due to its high molecular weight and rigid *** electron-withdrawing oxadiazole ring and oxadiazole ring-Li;complex,and N,O heteroatoms with lone pairs of electrons in Li-SPOD macromolecular chains facilitate the dissociation of-SO_(3)Li group and Li^(+)*** hybrid Li-SPOD GPE exhibits both a high lithium-ion transference number (0.64) and high ionic conductivity (2.03 m S/cm) as well as superior interfacial compacity with lithium *** Li Fe PO_(4)-Li cell using this novel GPE can operate steadily at 2C for 300 cycles,remaining a high discharge capacity of 125 m Ah/g and dendrite-free *** performance improvements for the Li-Li and Cu-Li cells are also presented.

关键词： Polyoxadiazole sulfonate Single-ion conductor Gel polymer electrolyte Lithium dendrite Lithium metal battery

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Electrochemical partial reduction of Ni(OH)_(2) to Ni(OH)_(2)/Ni via coupled oxidation of an interfacing NiAl intermetallic compound for robust hydrogen evolution

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Journal of Energy Chemistry 2023年第7期82卷 560-571,I0012页

作者： Young Hwa Yun Kwangsoo Kim Changsoo Lee Byeong-Seon An Ji Hee Kwon Sechan Lee MinJoong Kim Jongsu Seo Jong Hyeok Park Byung-Hyun Kim Hyun-Seok Cho Hydrogen Research Department Korea Institute of Energy Research152 Gajeong-roYuseong-guDaejeon 34129Republic of Korea Computational Science&Engineering Laboratory Korea Institute of Energy Research152 Gajeong-roYuseong-guDaejeon 34129Republic of Korea Analysis Center for Energy Research Korea Institute of Energy Research152 Gajeong-roYuseong-guDaejeon 34129Republic of Korea Department of Chemical and Biomolecular Engineering Yonsei University50 Yonsei-roSeodaemun-guSeoul 03722Republic of Korea

Ni-based porous electrocatalysts have been widely used in the hydrogen evolution reaction(HER)in alkaline water electrolysis,and the catalysts are produced by selective leaching of Al from Ni-Al *** is well known that chemical leaching of Ni-Al intermetallic compound(IMC)generates a high surface area in Ni(OH)_(2).However,the Ni(OH)_(2) produced by leaching the Ni-Al intermetallic compound retards the hydrogen evolution reaction,which is attributed to its weak hydrogen adsorption *** this study,we controlled the chemical state of Ni using plasma vapor deposition(PVD)followed by heat treatment,selective Al leaching,and electrochemical reduction.X-ray diffraction(XRD),scanning microscopy(SEM),transmission electron microscopy(TEM),and energy-dispersive X-ray spectroscopy(EDS)were used to confirm the phase evolution of the electrocatalysts during *** reveal that the heat-treated Ni-Al alloy with a thick Ni2Al3surface layer underwent selective Al leaching and produced biphasic interfaces comprising Ni(OH)_(2) and NiAl IMCs at the edges of the grains in the outermost surface *** oxidation of the interfacing NiAl IMCs facilitated the partial reduction of Ni(OH)_(2) to Ni(OH)_(2)/Ni in the grains during electrochemical reduction,as confirmed by X-ray photoelectron spectroscopy(XPS).An electrocatalyst containing partially reduced Ni(OH)_(2)/Ni exhibited an overpotential of 54 mV at 10 mA/cm^(2) in a half-cell measurement,and a cell voltage of 1.675 V at 0.4 A/cm2for single-cell operation.A combined experimental and theoretical study(density functional theory calculations)revealed that the superior HER activity was attributed to the presence of partially reduced metallic Ni with various defects and residual Al,which facilitated water adsorption,dissociation,and finally hydrogen evolution.

关键词： Raney nickel HERChemical leaching Intrinsic activity Partial reduction

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Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi_(2)N_(4)

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npj computational Materials 2022年第1期8卷 1216-1222页

作者： Yabei Wu Zhao Tang Weiyi Xia Weiwei Gao Fanhao Jia Yubo Zhang Wenguang Zhu Wenqing Zhang Peihong Zhang Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science&engineering Southern University of Science and TechnologyShenzhenGuangdong518055China Guangdong Provincial Key Lab for Computational Science and Materials Design and Shenzhen Municipal Key Lab for Advanced Quantum Materials and DevicesSouthern University of Science and TechnologyShenzhenGuangdong518055China ICQD Hefei National Laboratory for Physical Science at the MicroscaleKey Laboratory of Strongly-Coupled Quantum Matter PhysicsChinese Academy of SciencesDepartment of Physicsand Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefeiAnhui230026China Department of Physics University at BuffaloState University of New YorkBuffaloNY14260USA Department of Physics Dalian University of TechnologyDalianLiaoning116024China International Centre for Quantum and Molecular Structures Materials Genome InstituteDepartment of PhysicsShanghai University99 Shangda RoadShanghai200444China

The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D material couples with its environment through two mechanisms:local chemical coupling and nonlocal dielectric screening *** local chemical coupling is often difficult to predict or control *** dielectric screening,on the other hand,can be tuned by choosing the substrates or layer thickness in a controllable ***,a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling *** it is demonstrated that the recently synthesized MoSi_(2)N_(4)is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling *** many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi_(2)N_(4)are shielded from the direct chemical coupling effects,but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening *** unique property,together with the moderate band gap and the thermodynamic and mechanical stability of this material,paves the way for a range of applications of MoSi_(2)N_(4)in areas including energy,2D electronics,and optoelectronics.

关键词： dielectric protected quasi

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Violation of the T^(−1) Relationship in the Lattice Thermal Conductivity of Mg_(3)Sb_(2) with Locally Asymmetric Vibrations

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Research 2020年第1期2020卷 750-759页

作者： Yifan Zhu Yi Xia Yancheng Wang Ye Sheng Jiong Yang Chenguang Fu Airan Li Tiejun Zhu Jun Luo Christopher Wolverton GJeffrey Snyder Jianjun Liu Wenqing Zhang State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 200050China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Materials Genome Institute Shanghai UniversityShanghai 200444China Department of Materials Science and Engineering Northwestern UniversityIL 60208USA Max Planck Institute for Chemical Physics of Solids Dresden 01187Germany State Key Laboratory of Silicon Materials School of Materials Science and EngineeringZhejiang UniversityHangzhou 310027China School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Department of Physics and Shenzhen Institute for Quantum Science&Engineering Southern University of Science and TechnologyShenzhen 518055China Guangdong Provincial Key Lab for Computational Science and Materials Design and Shenzhen Municipal Key Lab for Advanced Quantum Materials and Devices Southern University of Science and TechnologyShenzhen 518055China

Most crystalline materials follow the guidelines of T^(-1) temperature-dependent lattice thermal conductivity(κ_(L))at elevated ***,we observe a weak temperature dependence ofκL in Mg_(3)Sb_(2),T^(-0:48) from theory and T-0:57 from measurements,based on a comprehensive study combining ab initio molecular dynamics calculations and experimental measurements on single crystal Mg_(3)Sb_(2).These results can be understood in terms of the so-called“phonon renormalization”effects due to the strong temperature dependence of the interatomic force constants(IFCs).The increasing temperature leads to the frequency upshifting for those low-frequency phonons dominating heat transport,and more importantly,the phononphonon interactions are ***-depth analysis reveals that the phenomenon is closely related to the temperature-induced asymmetric movements of Mg atoms within MgSb_(4) *** increasing temperature,these Mg atoms tend to locate at the areas with relatively low force in the force profile,leading to reduced effective 3^(rd)-order *** locally asymmetrical atomic movements at elevated temperatures can be further treated as an indicator of temperature-induced variations of IFCs and thus relatively strong phonon *** present work sheds light on the fundamental origins of anomalous temperature dependence of κ_(L) in thermoelectrics.

关键词： phonon Conductivity Locally

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CsPb(I_(x)Br_(1-x))_(3) solar cells

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science Bulletin 2019年第20期64卷 1532-1539页

作者： Xue Jia Chuantian Zuo Shuxia Tao Kuan Sun Yixin Zhao Shangfeng Yang Ming Cheng Mingkui Wang Yongbo Yuan Junliang Yang Feng Gao Guichuan Xing Zhanhua Wei Lijun Zhang Hin-Lap Yip Mingzhen Liu Qing Shen Longwei Yin Liyuan Han Shengzhong Liu Lianzhou Wang Jingshan Luo Hairen Tan Zhiwen Jin Liming Ding Center for Excellence in Nanoscience(CAS) Key Laboratory of Nanosystem and Hierarchical Fabrication(CAS)National Center for Nanoscience and TechnologyBeijing100190China University of Chinese Academy of Sciences Beijing100049China CSIRO Manufacturing Bag10Clayton SouthVictoria3169Australia Center for Computational Energy Research Department of Applied PhysicsEindhoven University of Technology5600MB EindhovenThe Netherlands MOE Key Laboratory of Low-grade Energy Utilization Technologies and Systems Chongqing UniversityChongqing400044China School of Environmental Science and Engineering Shanghai Jiao Tong UniversityShanghai200240China Department of Materials Science and Engineering University of Science and Technology of ChinaHefei230026China Institute for Energy Research Jiangsu UniversityZhenjiang212013China Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyWuhan430074China School of Physics and Electronics Central South UniversityChangsha410083China Department of Physics Chemistry and BiologyLinkoping UniversitySE-58183 LinkopingSweden Institute of Applied Physics and Materials Engineering University of MacaoMacao999078China College of Materials Science&Engineering Huaqiao UniversityXiamen361021China College of Materials Science and Engineering Jilin UniversityChangchun130012China State Key Laboratory of Luminescent Materials and Devices South China University of TechnologyGuangzhou510640China Center for Applied Chemistry School of Materials and EnergyUniversity of Electronic Science and Technology of ChinaChengdu611731China Faculty of Informatics and Engineering The University of Electro-CommunicationsTokyo182-8585Japan School of Materials Science and Engineering Shandong UniversityJinan250061China State Key Laboratory of Metal Matrix Composites School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai200240China Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Normal UniversityXi’an710119China

Owing to its nice performance, low cost, and simple solution-processing, organic-inorganic hybrid perovskite solar cell(PSC) becomes a promising candidate for next-generation high-efficiency solar *** power conversion efficiency(PCE) has boosted from 3.8% to 25.2% over the past ten years. Despite the rapid progress in PCE, the device stability is a key issue that impedes the commercialization of PSCs. Recently, all-inorganic cesium lead halide perovskites have attracted much attention due to their better stability compared with their organic-inorganic counterpart. In this progress report, we summarize the properties of CsPb(IxBr1-x)3 and their applications in solar cells. The current challenges and corresponding solutions are discussed. Finally, we share our perspectives on CsPb(IxBr1-x)3 solar cells and outline possible directions to further improve the device performance.

关键词： Perovskite solar cells Cesium lead halide perovskites Power conversion efficiency Stability

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Rapid synthesis of transition metal dichalcogenide-carbon aerogel composites for supercapacitor electrodes

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Microsystems & Nanoengineering 2017年第1期3卷 212-220页

作者： Matthew J.Crane Matthew B.Lim Xuezhe Zhou Peter J.Pauzauskie Department of Chemical Engineering University of WashingtonSeattleWA 98195-1750USA Department of Materials Science&Engineering University of WashingtonSeattleWA 98195-2120USA Fundamental&Computational Sciences Directorate Pacific Northwest National LaboratoryRichlandWA 99352USA

Transition metal dichalcogenide(TMD)materials have recently demonstrated exceptional supercapacitor properties after conversion to a metallic phase,which increases the conductivity of the ***,freestanding,exfoliated transition metal dichalcogenide films exhibit surface areas far below their theoretical maximum(1.2%),can fail during electrochemical operation due to poor mechanical properties,and often require pyrophoric chemicals to *** the other hand,pyrolyzed carbon aerogels exhibit extraordinary specific surface areas for double layer capacitance,high conductivity,and a strong mechanical network of covalent chemical *** this paper,we demonstrate the scalable,rapid nanomanufacturing of TMD(MoS2 and WS2)and carbon aerogel composites,favoring liquid-phase exfoliation to avoid pyrophoric *** aerogel matrix support enhances conductivity of the composite and the synthesis can complete in 30 *** find that the addition of transition metal dichalcogenides does not impact the structure of the aerogel,which maintains a high specific surface area up to 620 m^(2) g−1 with peak pore radii of 10 *** supercapacitor tests of the aerogels yield capacitances around 80 F g^(−1) at the lowest applied currents,the aerogels loaded with TMD’s exhibit volumetric capacitances up to 127% greater than the unloaded *** addition,the WS2 aerogels show excellent cycling stability with no capacitance loss over 2000 cycles,as well as markedly better rate capability and lower charge transfer resistance compared to their MoS2-loaded *** hypothesize that these differences in performance stem from differences in contact resistance and in the favorability of ion adsorption on the chalcogenides.

关键词： aerogel molybdenum disulfide nanomanufacturing rapid resorcinol-formaldehyde supercapacitor transition metal dichalcogenide tungsten disulfide

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Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

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npj computational Materials 2016年第1期2卷 1-10页

作者： Bharat Medasani Anthony Gamst Hong Ding Wei Chen Kristin A Persson Mark Asta Andrew Canning Maciej Haranczyk Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Physical and Computational Sciences Directorate Pacific National Northwest LaboratoryRichlandWA 99354USA Biostatistics and Bioinformatics University of CaliforniaSan DiegoCA 92093USA Department of Materials Science&Engineering University of CaliforniaBerkeleyCA 94720USA Energy Technologies Area Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Mechanical Materials and Aerospace EngineeringIllinois Institute of TechnologyChicagoIL 60616USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

We present a combination of machine learning and high throughput calculations to predict the points defects behavior in binary intermetallic(A–B)compounds,using as an example systems with the cubic B2 crystal structure(with equiatomic AB stoichiometry).To the best of our knowledge,this work is the first application of machine learning-models for point defect *** throughput first principles density functional calculations have been employed to compute intrinsic point defect energies in 100 B2 intermetallic *** systems are classified into two groups:(i)those for which the intrinsic defects are antisites for both A and B rich compositions,and(ii)those for which vacancies are the dominant defect for either or both composition *** data was analyzed by machine learning-techniques using decision tree,and full and reduced multiple additive regression tree(MART)*** these three schemes,a reduced MART(r-MART)model using six descriptors(formation energy,minimum and difference of electron densities at the Wigner–Seitz cell boundary,atomic radius difference,maximal atomic number and maximal electronegativity)presents the highest fit(98%)and predictive(75%)*** model is used to predict the defect behavior of other B2 compounds,and it is found that 45%of the compounds considered feature vacancies as dominant defects for either A or B rich compositions(or both).The ability to predict dominant defect types is important for the modeling of thermodynamic and kinetic properties of intermetallic compounds,and the present results illustrate how this information can be derived using modern tools combining high throughput calculations and data analytics.

关键词： intermetallic intermetallics defect

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