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Effect of active metal oxide dopants on wettability and interfacial reaction between K417G superalloy and Al_(2)O_(3)-based ceramic shell
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作者 Bao-hong KOU Wen-tao ZHOU +1 位作者 Yong-hui PENG Jing OUYANG 《Transactions of Nonferrous Metals Society of China》 2026年第1期244-258,共15页
Some active metal oxides(Al_(2)O_(3),TiO_(2),and Cr_(2)O_(3))were selected as dopants to the Al_(2)O_(3)-based ceramic shells for investment casting of K417G superalloy.The effects of dopant types and contents(0,2,5,a... Some active metal oxides(Al_(2)O_(3),TiO_(2),and Cr_(2)O_(3))were selected as dopants to the Al_(2)O_(3)-based ceramic shells for investment casting of K417G superalloy.The effects of dopant types and contents(0,2,5,and 8 wt.%)on the wettability and interfacial reaction between the alloy and shell were investigated by a sessile-drop experiment.The results show that increasing the Al_(2)O_(3) doping contents(0−8 wt.%)reduces the porosity(21.74%−10.08%)and roughness(3.22−1.34μm)of the shell surface.The increase in Cr_(2)O_(3) dopant content(2−8 wt.%)further exacerbates the interfacial reaction,leading to an increase in the thickness of the reaction layer(2.6−3.1μm)and a decrease in the wetting angle(93.9°−91.0°).The addition of Al_(2)O_(3) and TiO_(2) dopants leads to the formation of Al_(2)TiO_(5) composite oxides in the reaction products,which effectively inhibits the interfacial reaction.The increase in TiO_(2) dopant contents(0−8 wt.%)further promotes the formation of Al_(2)TiO_(5),which decreases the thickness of the interfacial reaction layer(3.9−1.2μm)and increases the wetting angle(95.0°−103.8°).The introduced dopants enhance the packing density of the shell surface,while simultaneously suppress the diffusion of active metal elements from the alloy matrix to the interface. 展开更多
关键词 Al_(2)O_(3)-based ceramic shell K417G superalloy metal oxide dopants interfacial reaction WETTABILITY
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Spray-dried MOF-derived bimetallic oxide/carbon hybrids with superior electron transfer capability for catalyzing ammonium perchlorate decomposition
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作者 Tianjin Zhi Dongze Li +3 位作者 Yan Li Zhenxin Yi Shunguan Zhu Lin Zhang 《Defence Technology(防务技术)》 2026年第1期224-240,共17页
The thermal decomposition characteristic of ammonium perchlorate(AP)represents a critical factor in determining the performance of solid propellants,which has aroused significant interest on the structure and performa... The thermal decomposition characteristic of ammonium perchlorate(AP)represents a critical factor in determining the performance of solid propellants,which has aroused significant interest on the structure and performance improvement of kinds of catalysts.In this study,bimetallic metal-organic frameworks(MOFs),such as CuCo-BTC(BTC=1,3,5-Benzenetricarboxylic acid,H_(3)BTC),CuNi-BTC,and CoNi-BTC,were synthesized by solvothermal(ST)and spray-drying(SD)methods,and then calcined at 400℃for 2 h to form metal oxides.The catalysts as well as their catalytic effects for AP decomposition were characterized by FTIR,XRD,SEM,XPS,TG,DSC,TG-IR,EIS,CV,and LSV.It was found that the rapid coordination of metal ions with ligands during spray drying may lead to catalytic structural defects,promoting the exposure of reactive active sites and increasing the catalytic active region.The results showed that the addition of 2 wt%binary transition metal oxides(BTMOs)as catalysts significantly reduced the high-temperature decomposition(HTD)temperature of AP and enhanced its heat release.Of particular significance is the observation that SD-CoNiO_(x),prepared by spray-drying,reduced the decomposition temperature of AP from 413.26℃(pure AP)to 306℃and enhanced the heat release from 256.79 J/g(pure AP)to 1496.82 J/g,while concomitantly reducing the activation energy by 42%.By analysing the gaseous products during the decomposition of AP+SD-CoNiO_(x)and AP+ST-CoNiO_(x),it was found that SD-CoNiO_(x)could significantly increase the content of high-valent nitrogen oxides during the AP decomposition reaction,which indicates that the BTMOs prepared by spray-drying in the reaction system are more conducive to accelerating the electron transfer in the thermal decomposition process of AP,and can provide a high concentration of reactive oxygen species that oxidize AP to high-valent nitrogen oxide-containing compounds.The present study shows that the structure selectivity of the spray-drying technique influences surfactant molecular arrangement on catalyst surfaces,resulting in their ability to promote higher electron transfer during the catalytic process.Therefore,BTMOs prepared by spray drying method have higher potential for application. 展开更多
关键词 metal-organic framework derivatives Combustion catalyst Binary transition metal oxides Ammonium perchlorate
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Screening dual variable-valence metal oxides doped calcium-based material for calcium looping thermochemical energy storage and CO_(2)capture with DFT calculation 被引量:1
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作者 Youhao Zhang Yi Fang +4 位作者 Zhiwei Chu Zirui He Jianli Zhao Kuihua Han Yingjie Li 《Journal of Energy Chemistry》 2025年第8期170-182,共13页
The reaction characteristics of calcium-based materials during calcium looping(CaL)process are pivotal in the efficiency of CaL thermochemical energy storage(TCES)and CO_(2)capture systems.Currently,metal oxide doping... The reaction characteristics of calcium-based materials during calcium looping(CaL)process are pivotal in the efficiency of CaL thermochemical energy storage(TCES)and CO_(2)capture systems.Currently,metal oxide doping is the primary method to enhance the reaction characteristics of calcium-based materials over multiple cycles.In particular,co-doping with variable-valence metal oxides(VVMOs)can effectively increase the oxygen vacancy content in calcium-based materials,significantly improving their cyclic reaction characteristics.However,there are so numerous VVMOs co-doping schemes that the experimental screening process is complex,consuming considerable time and economic costs.Density functional theory(DFT)calculations have been widely used to reveal the impact of metal oxide doping on the cyclic reaction characteristics of calcium-based materials,with calculation results showing good agreement with experimental conclusions.Nevertheless,there is still a lack of research on utilizing DFT to screen calcium-based materials,and a systematic research methodology has not yet been established.In this study,a systematic DFT-based screening methodology for calcium-based materials was proposed.A series of key parameters for DFT calculations including CO_(2)adsorption energy,oxygen vacancy formation energy,and sintering resistance were proposed.Furthermore,a preliminary mathematical model to predict the CaL TCES and CO_(2)capture performance of calcium-based materials was introduced.The aforementioned DFT method was employed to screen for VVMOs co-doped calcium-based materials.The results revealed that Mn and Ce co-doped calcium-based materials exhibited superior DFT-predicted reaction characteristics.These DFT predictions were validated through experimental assessments of cyclic thermochemical energy storage,CO_(2)capture,and relevant characterization.The outcomes demonstrate a high degree of consistency among DFT-based predictions,experimental results,and characterization.Hence,the DFT-based screening methodology for calcium-based materials proposed herein is a viable solution,poised to offer theoretical insights for the efficient design of calcium-based materials. 展开更多
关键词 Density functional theorу Calcium looping Material screening Variable-valence metal oxide CO_(2)capture Thermochemical energy storage
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Corrigendum to“High-throughput discovery of kagome materials in transition metal oxide monolayers”
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作者 Renhong Wang Cong Wang +5 位作者 Ruixuan Li Deping Guo Jiaqi Dai Canbo Zong Weihan Zhang Wei Ji 《Chinese Physics B》 2025年第9期673-673,共1页
The labels of VU1 and VU2 in Fig.1(b)of the paper[Chin.Phys.B 34046801(2025)]were not correctly placed.The correct figure is provided.This modification does not affect the result presented in the paper.
关键词 CORRIGENDUM monolayers two-dimensional kagome materials transition metal oxides high-throughput calculations
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KCl acts as a flux to assist the growth of sub-millimeter-scale metallic 2D non-layered molybdenum dioxide
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作者 Li-Ying Deng Qing Zhang +13 位作者 Wang-Yang Li Xiao-Yuan Ye Yi-Fan Zhao Shen-Zhong Chen Yu-Lan Wang Xing-Hui Wang Hui-Peng Chen Zhi-Yang Yu Qun Yan Shu-Ying Cheng Tai-Liang Guo Wen-Ping Hu Feng Ding Jie Sun 《Rare Metals》 2025年第1期404-416,共13页
Two-dimensional(2D)metal oxides(2DMOs),such as MoO_(2),have made impressive strides in recent years,and their applicability in a number of fields such as electronic devices,optoelectronic devices and lasers has been d... Two-dimensional(2D)metal oxides(2DMOs),such as MoO_(2),have made impressive strides in recent years,and their applicability in a number of fields such as electronic devices,optoelectronic devices and lasers has been demonstrated.However,2DMOs present challenges in their synthesis using conventional methods due to their non-van der Waals nature.We report that KCl acts as a flux to prepare large-area 2DMOs with sub-millimeter scale.We systematically investigate the effects of temperature,homogeneous time and cooling rate on the products in the flux method,demonstrating that in this reaction a saturated homogenous solution is obtained upon the melting of the salt and precursor.Afterward,the cooling rate was adjusted to regulate the thickness of the target crystals,leading to the precipitation of 2D non-layered material from the supersaturated solution;by applying this method,the highly crystalline non-layered 2D MoO_(2)flakes with so far the largest lateral size of up to sub-millimeter scale(~464μm)were yielded.Electrical studies have revealed that the 2D MoO_(2)features metallic properties,with an excellent sheet resistance as low as 99Ω·square^(-1 )at room temperature,and exhibits a property of charge density wave in the measurement of resistivity as a function of temperature. 展开更多
关键词 2D non-layered materials metalLIC metal oxide Thickness modulation Flux method
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High-throughput discovery of kagome materials in transition metal oxide monolayers
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作者 Renhong Wang Cong Wang +5 位作者 Ruixuan Li Deping Guo Jiaqi Dai Canbo Zong Weihan Zhang Wei Ji 《Chinese Physics B》 2025年第4期47-53,共7页
Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhi... Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level,which are more easily realized in the absence of interlayer interactions.However,this absence also destabilizes the monolayer forms of many bulk kagome materials,posing significant challenges to their discovery.In this work,we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a“1+3”design framework.Through high-throughput computational screening of 349 candidate materials,we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties.These materials were classified into three categories based on their lattice geometry,symmetry,band gaps,and magnetic configurations.Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels,with orbital contributions varying between oxygen 2p and transition metal d states.This study demonstrates the feasibility of the“1+3”strategy,offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena. 展开更多
关键词 monolayers two-dimensional kagome materials transition metal oxides high-throughput calculations
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Copper/metal oxide heterostructures for electrochemical carbon dioxide reduction
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作者 Jiang-Cheng Yan Fang-Mu Wang +3 位作者 Shuai Yin Jing Zhang Wei Jiang Gui-Gao Liu 《Rare Metals》 2025年第4期2239-2267,共29页
The reduction of global carbon emissions and the achievement of carbon neutrality have become the focus of addressing climate change and global warming.Electrochemical CO_(2) reduction(CO_(2)RR),as a technology that c... The reduction of global carbon emissions and the achievement of carbon neutrality have become the focus of addressing climate change and global warming.Electrochemical CO_(2) reduction(CO_(2)RR),as a technology that can efficiently convert CO_(2) into value-added products,is receiving widespread attention.This article reviews the current research status of Cu/metal oxide heterostructures in the field of electrochemical reduction of CO_(2).The review first introduces the importance of electrochemical reduction of CO_(2) and the application potential of Cu/metal oxide heterostructures in this field.Subsequently,a comprehensive discussion is presented on the exploration of various Cu/metal oxide heterostructures and their corresponding structure-performance relationship,with particular emphasis on the catalysts'activity,selectivity,stability and the nature of active sites.Lastly,the review provides an overview of the current research challenges and future development trends in this field. 展开更多
关键词 Cu/metal oxide heterostructures Electrochemical CO_(2)reduction ELECTROCATALYSTS Interfacial effect
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Angle-insensitive coloration in translucent perovskite solar cells employing oxide/metal/oxide multipair-configuration electrodes
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作者 Soo-Won Choi Jun Ryu +1 位作者 Dong-Won Kang Jung-Dae Kwon 《Journal of Materials Science & Technology》 2025年第35期36-44,共9页
The increasing demand for solar energy,driven by the climate crisis and carbon neutrality goals,un-derscores the critical importance of aesthetics in solar panel integration across diverse environments,such as buildin... The increasing demand for solar energy,driven by the climate crisis and carbon neutrality goals,un-derscores the critical importance of aesthetics in solar panel integration across diverse environments,such as building-integrated photovoltaics.This study addresses this need by developing angle-insensitive coloration for translucent perovskite-colored solar cells(TPCSCs)to enhance both functionality and con-sumer appeal.By engineering oxide/metal/oxide(OMO)multilayer structures,we achieved consistent col-oration regardless of the viewing angle,overcoming a major challenge in colored solar cell technology.Specifically,ZnO:Al/Ag/ZnO:Al-based OMO layers were meticulously optimized to balance visual appeal with photovoltaic efficiency.Our results demonstrate exceptional angular stability,with negligible color shifts observed even at viewing angles exceeding 60°,significantly surpassing the limitations of previ-ous designs,which exhibited sensitivity at 40°.The OMO electrodes exploited distributed Bragg reflector(DBR)properties to amplify interference effects and utilized delocalized plasmonic modes and metal-dielectric-metal(MDM)cavity resonances to achieve vibrant colors.Advanced 3-pair OMO transparent conductive electrodes(TCEs)exhibited stable,angle-insensitive blue coloration,and the resulting translu-cent perovskite solar cell achieved a record-high power conversion efficiency(PCE)of 8.25%and an av-erage transmittance of 15.23%,maintaining consistent coloration up to a 60°viewing angle.Additionally,the optoelectronic control layer(OCL)thickness was fine-tuned to precisely target specific wavelengths,enabling a versatile spectrum of colors,including blue,green,yellowish-green,orange,and peach.This pioneering approach not only ensures color fidelity but also enhances the reflectance properties of TPC-SCs.By integrating aesthetic and functional advancements,our research makes a significant contribution to the development of sustainable energy solutions for future smart cities. 展开更多
关键词 Oxide/metal/oxide Optoelectronic control layer Plasmonics Angle-insensitive color realization Translucent perovskite solar cells
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Structuring MoO_(3)-polyoxometalate hybrid superstructures to boost electrocatalytic hydrogen evolution reaction
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作者 Bowen Li Ting Wang +5 位作者 Ming Xu Yuqi Wang Zhaoxing Li Mei Liu Wenjing Zhang Ming Feng 《Chinese Chemical Letters》 2025年第2期211-215,共5页
Improving the surface atoms utilization efficiency of catalysts is extremely important for large-scale H_(2)production by electrochemical water splitting,but it remains a great challenge.Herein,we reported two kinds o... Improving the surface atoms utilization efficiency of catalysts is extremely important for large-scale H_(2)production by electrochemical water splitting,but it remains a great challenge.Herein,we reported two kinds of Mo O_(3)-polyoxometalate hybrid nanobelt superstructures(MoO_(3)-POM HNSs,POM=PW_(12)O_(40)and Si W_(12)O_(40))using a simple hydrothermal method.Such superstructure with highly uniform nanoparticles as building blocks can expose more surface atoms and emanate increased specific surface area.The incorporated POMs generated abundant oxygen vacancies,improved the electronic mobility,and modulated the surface electronic structure of MoO_(3),allowing to optimize the H^(*)adsorption/desorption and dehydrogenation kinetics of catalyst.Notably,the as-prepared MoO_(3)-PW_(12)O_(40)HNSs electrodes not only displayed the low overpotentials of 108 mV at 10 mA/cm^(2)current density in 0.5 mol/L H_(2)SO_(4)electrolyte but also displayed excellent long-term stability.The hydrogen evolution reaction(HER)performance of MoO_(3)-POM superstructures is significantly better than that of corresponding bulk materials MoO_(3)@PW_(12)O_(40)and Mo O_(3)@Si W_(12)O_(40),and the overpotentials are about 8.3 and 4.9 times lower than that of single Mo O_(3).This work opens an avenue for designing highly surface-exposed catalysts for electrocatalytic H_(2)production and other electrochemical applications. 展开更多
关键词 POLYOXOmetalATE metal oxide ELECTROCATALYSIS SUPERSTRUCTURE Hydrogen production
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Versatile catalytic membranes anchored with metal-nitrogen based metal oxides for ultrafast Fenton-like oxidation
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作者 Qingbai Tian BingLiang Yu +3 位作者 Zhihao Li Wei Hong Qian Li Xing Xu 《Chinese Chemical Letters》 2025年第6期557-561,共5页
Although the powder Fenton-like catalysts have exhibited high catalytic performances towards pollutant degradation,they cannot be directly used for Fenton-like industrialization considering the problems of loss and re... Although the powder Fenton-like catalysts have exhibited high catalytic performances towards pollutant degradation,they cannot be directly used for Fenton-like industrialization considering the problems of loss and recovery.Therefore,the membrane fixation of catalyst is an important step to realize the actual application of Fenton-like catalysts.In this work,an efficient catalyst was developed with Co-N_(x)configuration facilely reconstructed on the surface of Co_(3)O_(4)(Co-N_(x)/Co_(3)O_(4)),which exhibited superior catalytic activity.We further fixed the highly efficient Co-N_(x)/Co_(3)O_(4)onto three kinds of organic membranes and one kind of inorganic ceramic membrane installing with the residual PMS treatment device to investigate its catalytic stability and sustainability.Results indicated that the inorganic ceramic membrane(CM)can achieve high water flux of 710 L m-2h-1,and the similar water flux can be achieved by Co-N_(x)/Co_(3)O_(4)/CM even without the pressure extraction.We also employed the Co-N_(x)/Co_(3)O_(4)/CM system to the wastewater secondary effluent,and the pollutant in complicated secondary effluent could be highly removed by the Co-N_(x)/Co_(3)O_(4)/CM system.This paper provides a new point of view for the application of metal-based catalysts with M-N_(x)coordination in catalytic reaction device. 展开更多
关键词 PEROXYMONOSULFATE Catalytic membranes metal oxides Fenton-like reaction Ceramic membrane
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Synthesis and Application of Zero-Dimensional Metal Oxide Composites in Energy Chemistry
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作者 Runtian Hu 《Journal of Electronic Research and Application》 2025年第5期185-191,共7页
Against the backdrop of increasingly prominent global energy shortages and environmental issues,the development of efficient energy conversion and storage technologies has become crucial.Zero-dimensional(0D)metal oxid... Against the backdrop of increasingly prominent global energy shortages and environmental issues,the development of efficient energy conversion and storage technologies has become crucial.Zero-dimensional(0D)metal oxide composites exhibit significant application value in the field of energy chemistry due to their unique properties,such as quantum size effect and high specific surface area.From a broad perspective,this paper reviews the main synthesis methods of these composites,including sol-gel method,hydrothermal/solvothermal method,precipitation method,and template method,while analyzing the characteristics of each method.It further discusses their applications in photocatalytic hydrogen production,fuel cells,lithium-ion batteries,and supercapacitors.Additionally,the current challenges,such as material dispersibility and interface bonding,are pointed out,and future development directions are prospected,aiming to provide references for related research. 展开更多
关键词 Zero-dimensional metal oxide Composite material Synthesis method Energy chemistry Energy conversion Energy storage
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Correction:Initiating Binary Metal Oxides Microcubes Electromagnetic Wave Absorber Toward Ultrabroad Absorption Bandwidth Through Interfacial and Defects Modulation
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作者 Fushan Li Nannan Wu +8 位作者 Hideo Kimura Yuan Wang Ben Bin Xu Ding Wang Yifan Li Hassan Algadi Zhanhu Guo Wei Du Chuanxin Hou 《Nano-Micro Letters》 2025年第11期530-533,共4页
Following publication of the original article[1],the authors found that they pasted the same data when drawing XRD for sample NCO-1 and NCO-2 in Fig.2a,however,the XRD of all four samples in the manuscript was tested,... Following publication of the original article[1],the authors found that they pasted the same data when drawing XRD for sample NCO-1 and NCO-2 in Fig.2a,however,the XRD of all four samples in the manuscript was tested,and XRD raw data were kept and can be offered.The correct Fig.2 has been provided in this Correction. 展开更多
关键词 binary metal oxides ultrabroad absorption bandwidth electromagnetic wave absorber interfacial modulation defects modulation XRD microcubes
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Recent achievements in rare earth modified metal oxides for environmental and energy applications:A review
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作者 Yicheng Li Qian Liu +2 位作者 Tianhao Li Hao Bi Zhurui Shen 《Chinese Chemical Letters》 2025年第9期112-127,共16页
Rare earth metal elements include lanthanide elements as well as scandium and yttrium,totaling seventeen metal elements.Due to the wide application prospects of rare earth metal elements in various fields such as lumi... Rare earth metal elements include lanthanide elements as well as scandium and yttrium,totaling seventeen metal elements.Due to the wide application prospects of rare earth metal elements in various fields such as luminescent materials,magnetic materials,catalytic materials,electronic devices,they have an important strategic position.In the field of electrocatalysis,rare earth metal elements have great potential for development due to their unique 4f electron layer structure,spin orbit coupling,high reactivity,controllable coordination number,and rich optical properties.However,there is currently a lack of systematic reviews on the modification strategies of rare earth metal elements and the latest developments in electrocatalysis.Therefore,in order to stimulate the enthusiasm of researchers,this review focuses on the application progress of rare earth metal element modified metal oxides in multiple fields such as wastewater treatment,hydrogen peroxide synthesis,hydrogen evolution reaction(HER),carbon dioxide reduction reaction(CO_(2)RR),nitrogen reduction reaction(NRR)and machine learning assisted research.In depth analysis of its electrocatalytic mechanism in various application scenarios and key factors affecting electrocatalytic performance.This review is of great significance for further developing high-performance and multifunctional electrocatalysts,and is expected to provide strong support for the development of energy,environment,and chemical industries. 展开更多
关键词 Rare earth metal ELECTROCATALYSIS metal oxides Machine learning Environment and energy
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Inhibitory Effect of Water on Propane Dehydrogenation over Metal Oxides via Dissociative Adsorption
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作者 Ziyi Li Pengli Yang +4 位作者 Zelin Wu Donglong Fu Zhi-Jian Zhao Sai Chen Chunlei Pei 《Transactions of Tianjin University》 2025年第6期579-589,共11页
Metal oxide catalysts are widely employed in propane dehydrogenation(PDH)for propylene synthesis,requiring sequential reduction-reaction-regeneration cycles.However,the eff ect of water present in the inlet gas or rea... Metal oxide catalysts are widely employed in propane dehydrogenation(PDH)for propylene synthesis,requiring sequential reduction-reaction-regeneration cycles.However,the eff ect of water present in the inlet gas or reactor on the catalytic per-formance of various metal oxides remains insuffi ciently understood.This study examines the infl uence of water on supported metal oxide catalysts,specifi cally CoO x/Al_(2)O_(3),VO x/Al_(2)O_(3),and an industrial analog CrO x/Al_(2)O_(3) catalyst.By combining titration experiments,in situ Fourier transform infrared spectroscopy,kinetic analysis,and isotopic techniques,we demon-strate that even trace amounts of water can markedly suppress PDH performance via dissociative adsorption on the oxide surface.Methanol pretreatment eff ectively scavenges adsorbed water,recovering Lewis acid-base sites and consequently restoring PDH activity.This work underscores the profound inhibitory role of trace water in PDH over metal oxide catalysts and illustrates the potential of methanol pretreatment as an effective strategy to mitigate this limitation. 展开更多
关键词 Propane dehydrogenation metal oxide catalysts Water inhibition Dissociative adsorption Methanol pretreatment
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Level-shifted embedded cluster method may offer a viable alternative for the simulation of metal oxides
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作者 Zi-Jian Zhou Xin-Ping Wu 《Chinese Journal of Structural Chemistry》 2025年第5期1-2,共2页
The use of metal oxides has been extensively documented in the literature and applied in a variety of contexts,including but not limited to energy storage,chemical sensors,and biomedical applications.One of the most s... The use of metal oxides has been extensively documented in the literature and applied in a variety of contexts,including but not limited to energy storage,chemical sensors,and biomedical applications.One of the most significant applications of metal oxides is heterogeneous catalysis,which represents a pivotal technology in industrial production on a global scale.Catalysts serve as the primary enabling agents for chemical reactions,and among the plethora of catalysts,metal oxides including magnesium oxide(MgO),ceria(CeO_(2))and titania(TiO_(2)),have been identified to be particularly effective in catalyzing a variety of reactions[1].Theoretical calculations based on density functional theory(DFT)and a multitude of other quantum chemistry methods have proven invaluable in elucidating the mechanisms of metal-oxide-catalyzed reactions,thereby facilitating the design of high-performance catalysts[2]. 展开更多
关键词 chemical reactionsand industrial production heterogeneous catalysiswhich metal oxides energy storagechemical biomedical applicationsone level shifted embedded cluster method catalystsmetal oxides
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Vibrational Resolved Photoelectron Imaging and Theoretical Study of the Group IVB Transition Metal Oxides Anions:MO_(2)^(-)(M=Ti,Zr,and Hf)
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作者 Hechen Ju Yuan Zhou +4 位作者 Changcai Han Zejie Fei Xiao-Gen Xiong Changwu Dong Hongtao Liu 《Chinese Journal of Chemical Physics》 2025年第5期615-624,I0148,共11页
The vibrational resolved spectra of MO_(2)^(-)/MO_(2)(M=Ti,Zr,and Hf)are reported by using photoelectron imaging and theoretical calculations.The results indicate that all the ground states of anionic and neutral MO_(... The vibrational resolved spectra of MO_(2)^(-)/MO_(2)(M=Ti,Zr,and Hf)are reported by using photoelectron imaging and theoretical calculations.The results indicate that all the ground states of anionic and neutral MO_(2)(M=Ti,Zr,and Hf)compounds are formed in bent insertion structures.The observed ground-state adiabatic detachment energy(ADE)is measured to be 1.597±0.003,1.651±0.003,and 2.119±0.003 eV for TiO_(2)^(-),ZrO_(2)^(-),and HfO_(2)^(-),respectively.The vibrational frequencies of the anionic and neutral MO_(2)are also determined from the experimental spectra.The results of theoretical calculations show that the electronic configurations of MO_(2)^(-)are^(2)A_(1)with C_(2v)point group.Bond order analysis indicates that the two M-O bonds are all multiple characters. 展开更多
关键词 Photoelectron spectroscopy Transition metal oxides Velocity-map imaging Franck-Condon simulation
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The amorphization strategies of two-dimensional transition metal oxide/(oxy)hydroxide nanomaterials for enhanced electrocatalytic water splitting
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作者 Si-Bin Duan Yu-Qing Wang +3 位作者 Rui Cao Yi-Fei Sun Wen Zhang Rong-Ming Wang 《Rare Metals》 2025年第2期822-840,共19页
Amorphous two-dimensional transition metal oxide/(oxy)hydroxide(2D TMO/TMHO)nanomaterials(NMs)have the properties of both 2D and amorphous materials,displaying outstanding physicochemical qualities.Therefore,they demo... Amorphous two-dimensional transition metal oxide/(oxy)hydroxide(2D TMO/TMHO)nanomaterials(NMs)have the properties of both 2D and amorphous materials,displaying outstanding physicochemical qualities.Therefore,they demonstrate considerable promise for use in electrocatalytic water splitting applications.Here,the primary amorphization strategies for achieving the 2D TMO/TMHO NMs are comprehensively reviewed,including low-temperature reaction,rapid reaction,exchange/doping effect,ligand modulation,and interfacial energy confinement.By integrating these strategies with various physicochemical synthesis methods,it is feasible to control the amorphization of TMO/TMHO NMs while maintaining the distinctive benefits of their 2D structures.Furthermore,it delves into the structural advantages of amorphous 2D TMO/TMHO NMs in electrocatalytic water splitting,particularly emphasizing recent advancements in enhancing their electrocatalytic performance through interface engineering.The challenges and potential future directions for the precise synthesis and practical application of amorphous 2D TMO/TMHO NMs are also provided.This review aims to establish a theoretical foundation and offer experimental instructions for developing effective and enduring electrocatalysts for water splitting. 展开更多
关键词 Amorphous nanomaterials 2D materials Transition metal oxide/(oxy)hydroxide Electrocatalytic water splitting
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First-principles thermodynamics of metal-oxide surfaces andinterfaces:A case study review 被引量:4
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作者 江勇 许灿辉 蓝国强 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第1期180-192,共13页
An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow... An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed. 展开更多
关键词 metal oxide surface phase diagram interface phase diagram equilibrium crystal shape FIRST-PRINCIPLES THERMODYNAMICS
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Promotional effect of spherical alumina loading with manganese-based bimetallic oxides on nitric-oxide deep oxidation by ozone 被引量:8
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作者 林法伟 王智化 +4 位作者 邵嘉铭 袁定琨 何勇 朱燕群 岑可法 《Chinese Journal of Catalysis》 CSCD 北大核心 2017年第7期1270-1280,共11页
Nitric oxide (NO) deep oxidation to dinitrogen pentoxide (N2O5) by ozone together with wet scrub-bing has become a promising technology for nitrogen-oxide (NOx) removal in industrial boilers. Catalysts wer... Nitric oxide (NO) deep oxidation to dinitrogen pentoxide (N2O5) by ozone together with wet scrub-bing has become a promising technology for nitrogen-oxide (NOx) removal in industrial boilers. Catalysts were introduced to enhance the N2O5 formation rate with less ozone injection and leakage. A series of monometallic catalysts (manganese, cobalt, cerium, iron, copper, and chromium) as pre-pared by the sol-gel method were tested. The manganese oxides achieved an almost 80% conver-sion efficiency at an ozone (O3)/NO molar ratio of 2.0 in 0.12 s. The crystalline structure and porous parameters were determined. The thermodynamic reaction threshold of NO conversion to N2O5 is oxidation with an O3/NO molar ratio of 1.5. Spherical alumina was selected as the support to achieve the threshold, which was believed to improve the catalytic activity by increasing the surface area and the gas-solid contact time. Based on the manganese oxides, cerium, iron, chromium, cop-per, and cobalt were introduced as promoters. Cerium and iron improved the deep-oxidation effi-ciency compared with manganese/spherical alumina, with less than 50 mg/m3 of outlet NO + nitro-gen oxide, and less than 25 mg/m3 of residual ozone at an O3/NO molar ratio of 1.5. The other three metal oxides inhibited catalytic activity. X-ray diffraction, nitrogen adsorption, hydrogen tempera-ture-programmed reduction, and X-ray photoelectron spectroscopy results indicate that the cata-lytic activity is affected by the synergistic action of NOx oxidation and ozone decomposition. 展开更多
关键词 Nitric oxide Deep oxidation Catalyst OZONE Transition metal oxide
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Carbon dioxide-expanded ethanol-assisted synthesis of carbon-based metal composites and their catalytic and electrochemical performance in lithium-ion batteries 被引量:2
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作者 王凌燕 禚林海 赵凤玉 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2016年第2期218-226,共9页
Highly dispersed metals,metal oxides and their composites on substrates have received considerable interest in catalysis and lithium-ion batteries,because of their superior properties compared with their single-compon... Highly dispersed metals,metal oxides and their composites on substrates have received considerable interest in catalysis and lithium-ion batteries,because of their superior properties compared with their single-component counterparts.In this review,we introduce the properties of supercritical carbon dioxide(scCO2) expanded ethanol,such as low viscosity,near-zero surface tension and high diffusivity.We discuss the deposition procedure and formation mechanism of carbon-based composites in scCO2-expanded ethanol.This method has been used to fabricate several carbon-based composites,such as metal and metal oxide composites deposited on zero-dimensional colloidal carbon,one-dimensional carbon nanotubes,two-dimensional graphene,and three-dimensional hierarchical porous carbon.These materials and their performance as anodic materials for lithium-ion batteries will also be reviewed. 展开更多
关键词 CO2-expanded ethanol Carbon metal oxide CATALYSIS ELECTROCHEMISTRY
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