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Porous metal oxides in the role of electrochemical CO_(2) reduction reaction 被引量:1
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作者 Ziqi Zhang Jinyun Xu +9 位作者 Yu Zhang Liping Zhao Ming Li Guoqiang Zhong Di Zhao Minjing Li Xudong Hu Wenju Zhu Chunming Zheng Xiaohong Sun 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第1期373-398,I0009,共27页
The global energy-related CO_(2) emissions have rapidly increased as the world economy heavily relied on fossil fuels.This paper explores the pressing challenge of CO_(2) emissions and highlights the role of porous me... The global energy-related CO_(2) emissions have rapidly increased as the world economy heavily relied on fossil fuels.This paper explores the pressing challenge of CO_(2) emissions and highlights the role of porous metal oxide materials in the electrocatalytic reduction of CO_(2)(CO_(2)RR).The focus is on the development of robust and selective catalysts,particularly metal and metal-oxide-based materials.Porous metal oxides offer high surface area,enhancing the accessibility to active sites and improving reaction kinetics.The tunability of these materials allows for tailored catalytic behavior,targeting optimized reaction mechanisms for CO_(2)RR.The work also discusses the various synthesis strategies and identifies key structural and compositional features,addressing challenges like high overpotential,poor selectivity,and low stability.Based on these insights,we suggest avenues for future research on porous metal oxide materials for electrochemical CO_(2) reduction. 展开更多
关键词 CO_(2)reduction Carbon dioxide TRANSFORMATION Porous metal oxides ELECTROCATALYSIS
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Spin gap in quasi-one-dimensional S=3/2 antiferromagnet CoTi2O5
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作者 徐浩航 刘庆元 +10 位作者 辛潮 申沁鑫 罗军 周睿 程金光 刘健 陶玲玲 刘志国 霍明学 王先杰 隋郁 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第3期609-617,共9页
Quasi-one-dimensional(1D)antiferromagnets are known to display intriguing phenomena especially when there is a spin gap in their spin-excitation spectra.Here we demonstrate that a spin gap exists in the quasi-1D Heise... Quasi-one-dimensional(1D)antiferromagnets are known to display intriguing phenomena especially when there is a spin gap in their spin-excitation spectra.Here we demonstrate that a spin gap exists in the quasi-1D Heisenberg antiferromagnet CoTi2O5 with highly ordered Co2+/Ti4+occupation,in which the Co2+ions with S=3/2 form a 1D spin chain along the a-axis.CoTi2O5 undergoes an antiferromagnetic transition at TN~24 K and exhibits obvious anisotropic magnetic susceptibility even in the paramagnetic region.Although a gapless magnetic ground state is usually expected in a quasi-1D Heisenberg antiferromagnet with half-integer spins,by analyzing the specific heat,the thermal conductivity,and the spin-lattice relaxation rate(1/T1)as a function of temperature,we found that a spin gap is opened in the spin-excitation spectrum of CoTi2O5 around TN,manifested by the rapid decrease of magnetic specific heat to zero,the double-peak characteristic in thermal conductivity,and the exponential decay of 1/T1 below TN.Both the magnetic measurements and the first-principles calculations results indicate that there is spin-orbit coupling in CoTi2O5,which induces the magnetic anisotropy in CoTi2O5,and then opens the spin gap at low temperature. 展开更多
关键词 quasi-one-dimensional antiferromagnet magnetic anisotropy spin gap
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Mn-doped SrCoO_(3-δ) Perovskite Oxides for Ethylene Production via Chemical Looping Oxidative Dehydrogenation of Ethane
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作者 Li Zhi Liu Linjiao +4 位作者 Hao Daijun Ren Xiaohang Shen Fangxia Li Xin Yu Anping 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2024年第3期53-62,共10页
Chemical looping oxidative dehydrogenation (CL-ODH) is an economically promising method for convertingethane into higher value-added ethylene utilizing lattice oxygen in redox catalysts, also known as oxygen carriers.... Chemical looping oxidative dehydrogenation (CL-ODH) is an economically promising method for convertingethane into higher value-added ethylene utilizing lattice oxygen in redox catalysts, also known as oxygen carriers. Inthis study, perovskite-type oxide SrCoO_(3-δ) and B-site Mn ion-doped oxygen carriers (SrCo_(1-x)MnxO_(3-δ), x=0.1, 0.2, 0.3)were prepared and tested for the CL-ODH of ethane. The oxygen-deficient perovskite SrCoO_(3-δ) exhibited high ethyleneselectivity of up to 96.7% due to its unique oxygen vacancies and lattice oxygen migration rates. However, its low ethyleneyield limits its application in the CL-ODH of ethane. Mn doping promoted the reducibility of SrCoO_(3-δ) oxygen carriers,thereby improving ethane conversion and ethylene yield, as demonstrated by characterization and evaluation experiments.X-ray diffraction results confirmed the doping of Mn into the lattice of SrCoO_(3-δ), while X-ray photoelectron spectroscopy(XPS) indicated an increase in lattice oxygen ratio upon incorporation of Mn into the SrCoO_(3-δ) lattice. Additionally, H2temperature-programmed reduction (H2-TPR) tests revealed more peaks at lower temperature reduction zones and a declinein peak positions at higher temperatures. Among the four tested oxygen carriers, SrCo0.8Mn0.2O_(3-δ) exhibited satisfactoryperformance with an ethylene yield of 50% at 710 °C and good stability over 20 redox cycles. The synergistic effect of Mnplays a key role in increasing ethylene yields of SrCoO_(3-δ) oxygen carriers. Accordingly, SrCo0.8Mn0.2O_(3-δ) shows promisingpotential for the efficient production of ethylene from ethane via CL-ODH. 展开更多
关键词 ETHANE ETHYLENE PEROVSKITE chemical looping oxidative dehydrogenation
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An effective strategy of constructing multi-metallic oxides of ZnO/ CoNiO_(2)/CoO/C microflowers for improved supercapacitive performance
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作者 Wei Guo Yan Zhang +1 位作者 Xiaxin Lei Shuang Wang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第3期1-8,共8页
In this work,a new ZnO/CoNiO_(2)/CoO/C metal oxides composite is prepared by cost-effective hydrothermal method coupled with annealing process under N_(2) atmosphere.Notably,the oxidation-defect annealing environment ... In this work,a new ZnO/CoNiO_(2)/CoO/C metal oxides composite is prepared by cost-effective hydrothermal method coupled with annealing process under N_(2) atmosphere.Notably,the oxidation-defect annealing environment is conducive to both morphology and component of the composite,which flower-like ZnO/CoNiO_(2)/CoO/C is obtained.Benefited from good chemical stability of ZnO,high energy capacity of CoNiO_(2) and CoO and good conductivity of C,the as-prepared sample shows promising electrochemical behavior,including the specific capacity of 1435 C·g^(-1) at 1 A·g^(-1),capacity retention of 87.3%at 20 A·g^(-1),and cycling stability of 90.5%for 3000 cycles at 5 A·g^(-1),respectively.Furthermore,the prepared ZnO/CoNiO_(2)/CoO/C/NF//AC aqueous hybrid supercapacitors device delivers the best specific energy of 55.9 W·h·kg^(-1) at 850 W·kg^(-1).The results reflect that the as-prepared ZnO/CoNiO_(2)/CoO/C microflowers are considered as high performance electrode materials for supercapacitor,and the strategy mentioned in this paper is benefit to prepare mixed metal oxides composite for energy conversion and storage. 展开更多
关键词 COMPOSITES ELECTROCHEMISTRY HYDROTHERMAL Transition metal oxides Structural control SUPERCAPACITORS
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Advances and challenges in direct additive manufacturing of dense ceramic oxides
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作者 Zhiqi Fan Qiyang Tan +1 位作者 Chengwei Kang Han Huang 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2024年第5期59-94,共36页
Ceramic oxides,renowned for their exceptional combination of mechanical,thermal,and chemical properties,are indispensable in numerous crucial applications across diverse engineering fields.However,conventional manufac... Ceramic oxides,renowned for their exceptional combination of mechanical,thermal,and chemical properties,are indispensable in numerous crucial applications across diverse engineering fields.However,conventional manufacturing methods frequently grapple with limitations,such as challenges in shaping intricate geometries,extended processing durations,elevated porosity,and substantial shrinkage deformations.Direct additive manufacturing(dAM)technology stands out as a state-of-the-art solution for ceramic oxides production.It facilitates the one-step fabrication of high-performance,intricately designed components characterized by dense structures.Importantly,dAM eliminates the necessity for post-heat treatments,streamlining the manufacturing process and enhancing overall efficiency.This study undertakes a comprehensive review of recent developments in dAM for ceramic oxides,with a specific emphasis on the laser powder bed fusion and laser directed energy deposition techniques.A thorough investigation is conducted into the shaping quality,microstructure,and properties of diverse ceramic oxides produced through dAM.Critical examination is given to key aspects including feedstock preparation,laser-material coupling,formation and control of defects,in-situ monitoring and simulation.This paper concludes by outlining future trends and potential breakthrough directions,taking into account current gaps in this rapidly evolving field. 展开更多
关键词 ceramic oxides direct additive manufacturing microstructure DEFECTS mechanical properties
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Metal-to-insulator transitions in 3d-band correlated oxides containing Fe compositions
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作者 Yiping Yu Yuchen Cui +2 位作者 Jiangang He Wei Mao Jikun Chen 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CSCD 2024年第1期48-59,共12页
Metal-to-insulator transitions (MITs),which are achieved in 3d-band correlated transitional metal oxides,trigger abrupt variations in electrical,optical,and/or magnetic properties beyond those of conventional semicond... Metal-to-insulator transitions (MITs),which are achieved in 3d-band correlated transitional metal oxides,trigger abrupt variations in electrical,optical,and/or magnetic properties beyond those of conventional semiconductors.Among such material families,iron(Fe:3d^(6)4s^(2))-containing oxides pique interest owing to their widely tunable MIT properties,which are associated with the various valence states of Fe.Their potential electronic applications also show promise,given the large abundance of Fe on Earth.Representative MIT properties triggered by critical temperature (TMIT) were reported for ReFe_(2)O_(4)(Fe^(2.5+)),ReBaFe_(2)O_(5)(Fe^(2.5+)),Fe_(3)O_(4)(Fe^(2.67+)),Re_(1/3)Sr_(2/3)FeO_(3)(Fe^(3.67+)),Re Cu_(3)Fe_(4)O_(12)(Fe^(3.75+)),and Ca_(1-x)Sr_(x)FeO_(3)(Fe^(4+))(where Re represents rare-earth elements).The common feature of MITs of these Fe-containing oxides is that they are usually accompanied by charge ordering transitions or disproportionation associated with the valence states of Fe.Herein,we review the material family of Fe-containing MIT oxides,their MIT functionalities,and their respective mechanisms.From the perspective of potentially correlated electronic applications,the tunability of the TMITand its resultant resistive change in Fe-containing oxides are summarized and further compared with those of other materials exhibiting MIT functionality.In particular,we highlight the abrupt MIT and wide tunability of TMITof Fe-containing quadruple perovskites,such as Re Cu3Fe4O12.However,their effective material synthesis still needs to be further explored to cater to potential applications. 展开更多
关键词 metal-to-insulator transitions Fe-containing oxides charge ordering charge disproportionation
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Nanoparticle Exsolution on Perovskite Oxides:Insights into Mechanism,Characteristics and Novel Strategies
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作者 Yo Han Kim Hyeongwon Jeong +6 位作者 Bo‑Ram Won Hyejin Jeon Chan‑ho Park Dayoung Park Yeeun Kim Somi Lee Jae‑ha Myung 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第2期312-346,共35页
Supported nanoparticles have attracted considerable attention as a promising catalyst for achieving unique properties in numerous applications,including fuel cells,chemical conversion,and batteries.Nanocatalysts demon... Supported nanoparticles have attracted considerable attention as a promising catalyst for achieving unique properties in numerous applications,including fuel cells,chemical conversion,and batteries.Nanocatalysts demonstrate high activity by expanding the number of active sites,but they also intensify deactivation issues,such as agglomeration and poisoning,simultaneously.Exsolution for bottomup synthesis of supported nanoparticles has emerged as a breakthrough technique to overcome limitations associated with conventional nanomaterials.Nanoparticles are uniformly exsolved from perovskite oxide supports and socketed into the oxide support by a one-step reduction process.Their uniformity and stability,resulting from the socketed structure,play a crucial role in the development of novel nanocatalysts.Recently,tremendous research efforts have been dedicated to further controlling exsolution particles.To effectively address exsolution at a more precise level,understanding the underlying mechanism is essential.This review presents a comprehensive overview of the exsolution mechanism,with a focus on its driving force,processes,properties,and synergetic strategies,as well as new pathways for optimizing nanocatalysts in diverse applications. 展开更多
关键词 Supported nanoparticle EXSOLUTION In situ growth MECHANISM Perovskite oxide CATALYST
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Regeneration of copper catalysts mediated by molybdenum-based oxides
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作者 Changyu Ding Xiaoli Pan +7 位作者 Isla E.Gow Xia Wu Hongchen Cao Zhounan Yu Xiaoyan Liu Xiaofeng Yang Qinggang Liu Yanqiang Huang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期618-625,I0013,共9页
Cu catalysts,known for their unparalleled catalytic capabilities due to their unique electronic structure,have faced inherent challenges in maintaining long-term effectiveness under harsh hydrogenation conditions.Here... Cu catalysts,known for their unparalleled catalytic capabilities due to their unique electronic structure,have faced inherent challenges in maintaining long-term effectiveness under harsh hydrogenation conditions.Here,we demonstrate a molybdenum-mediated redispersion behavior of Cu under hightemperature oxidation conditions.The oxidized Cu nanoparticles with rich metal-support interfaces tend to dissolve into the MoO_(3)support upon heating to 600℃,which facilitates the subsequent regeneration in a reducing atmosphere.A similar redispersion phenomenon is observed for Cu nanoparticles supported on Zn O-modified MoO_(3).The modification of ZnO significantly improves the performance of the Cu catalyst for CO_(2)hydrogenation to methanol,with the high activity being well maintained after four repeated oxidation-reduction cycles.In situ spectroscopic and theoretical analyses suggest that the interaction involved in the formation of the copper molybdate-like compound is the driving force for the redispersion of Cu.This method is applicable to various Mo-based oxide supports,offering a practical strategy for the regeneration of sintered Cu particles in hydrogenation applications. 展开更多
关键词 Cu-based catalysts AGGREGATION REGENERATION oxidATION CO_(2)hydrogenation
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An active learning workflow for predicting hydrogen atom adsorption energies on binary oxides based on local electronic transfer features
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作者 Wenhao Jing Zihao Jiao +2 位作者 Mengmeng Song Ya Liu Liejin Guo 《Green Energy & Environment》 SCIE EI CAS CSCD 2024年第10期1489-1496,共8页
Machine learning combined with density functional theory(DFT)enables rapid exploration of catalyst descriptors space such as adsorption energy,facilitating rapid and effective catalyst screening.However,there is still... Machine learning combined with density functional theory(DFT)enables rapid exploration of catalyst descriptors space such as adsorption energy,facilitating rapid and effective catalyst screening.However,there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination environment.This work proposes an active learning workflow(LeNN)founded on local electronic transfer features(e)and the principle of coordinate rotation invariance.By accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures,LeNN mitigates abrupt feature changes due to different element types and clarifies coordination environments.As a result,it enables the prediction of^(*)H adsorption energy on binary oxide surfaces with a mean absolute error(MAE)below 0.18 eV.Moreover,we incorporate local coverage(θ_(l))and leverage neutral network ensemble to establish an active learning workflow,attaining a prediction MAE below 0.2 eV for 5419 multi-^(*)H adsorption structures.These findings validate the universality and capability of the proposed features in predicting^(*)H adsorption energy on binary oxide surfaces. 展开更多
关键词 Machine learning Adsorption energy Binary oxide Electron transfer Active learning
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Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT
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作者 Xiurong Yang Chi Zhang +6 位作者 Wujing Jin Zhaoqi Guo Hongxu Gao Shiyao Niu Fengqi Zhao Bo Liu Haixia Ma 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第1期262-270,共9页
Traditional selection of combustion catalysis is time-consuming and labor-intensive.Theoretical calculation is expected to resolve this problem.The adsorption energy of HMX and O atoms on 13 metal oxides was calculate... Traditional selection of combustion catalysis is time-consuming and labor-intensive.Theoretical calculation is expected to resolve this problem.The adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3,since HMX and O are key substances in decomposition process.And the relationship between the adsorption energy of HMX,O on metal oxides(TiO_(2),Al_(2)O_(3),PbO,CuO,Fe_(2)O_(3),Co_(3)O_(4),Bi_(2)O_(3),NiO)and experimental T30 values(time required for the decomposition depth of HMX to reach 30%)was depicted as volcano plot.Thus,the T30 values of other metal oxides was predicted based on their adsorption energy on volcano plot and validated by previous experimental data.Further,the adsorption energy of HMX on ZrO_(2)and MnO_(2)was predicted based on the linear relationship between surface energy and adsorption energy,and T30 values were estimated based on volcano plot.The apparent activation energy data of HMX/MgO,HMX/SnO_(2),HMX/ZrO_(2),and HMX/MnO_(2)obtained from DSC experiments are basically consistent with our predicted T30 values,indicating that it is feasible to predict the catalytic activity based on the adsorption calculation,and it is expected that these simple structural properties can predict adsorption energy to reduce the large quantities of computation and experiment cost. 展开更多
关键词 Density functional theory HMX Metal oxides Adsorption energy Activation energy
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Research progress of alkaline earth metal iron-based oxides as anodes for lithium-ion batteries
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作者 Mingyuan Ye Xiaorui Hao +6 位作者 Jinfeng Zeng Lin Li Pengfei Wang Chenglin Zhang Li Liu Fanian Shi Yuhan Wu 《Journal of Semiconductors》 EI CAS CSCD 2024年第2期21-33,共13页
Anode materials are an essential part of lithium-ion batteries(LIBs),which determine the performance and safety of LIBs.Currently,graphite,as the anode material of commercial LIBs,is limited by its low theoretical cap... Anode materials are an essential part of lithium-ion batteries(LIBs),which determine the performance and safety of LIBs.Currently,graphite,as the anode material of commercial LIBs,is limited by its low theoretical capacity of 372 mA·h·g^(−1),thus hindering further development toward high-capacity and large-scale applications.Alkaline earth metal iron-based oxides are considered a promising candidate to replace graphite because of their low preparation cost,good thermal stability,superior stability,and high electrochemical performance.Nonetheless,many issues and challenges remain to be addressed.Herein,we systematically summarize the research progress of alkaline earth metal iron-based oxides as LIB anodes.Meanwhile,the material and structural properties,synthesis methods,electrochemical reaction mechanisms,and improvement strategies are introduced.Finally,existing challenges and future research directions are discussed to accelerate their practical application in commercial LIBs. 展开更多
关键词 alkali-earth metal iron-based oxides anodes lithium-ion batteries electrochemical energy storage
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Cooperative structure of Li/Ni mixing and stacking faults for achieving high-capacity Co-free Li-rich oxides
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作者 Zhen Wu Yu-Han Zhang +9 位作者 Hao Wang Zewen Liu Xudong Zhang Xin Dai Kunyang Zou Xiaoming Lou Xuechen Hu Lijing Ma Yan Liu Yongning Liu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期315-324,I0007,共11页
Co-free Li-rich layered oxides(LLOs)are emerging as promising cathode materials for Li-ion batteries due to their low cost and high capacity.However,they commonly face severe structural instability and poor electroche... Co-free Li-rich layered oxides(LLOs)are emerging as promising cathode materials for Li-ion batteries due to their low cost and high capacity.However,they commonly face severe structural instability and poor electrochemical activity,leading to diminished capacity and voltage performance.Herein,we introduce a Co-free LLO,Li_(1.167)Ni_(0.222)Mn_(0.611)O_(2)(Cf-L1),which features a cooperative structure of Li/Ni mixing and stacking faults.This structure regulates the crystal and electronic structures,resulting in a higher discharge capacity of 300.6 mA h g^(-1)and enhanced rate capability compared to the typical Co-free LLO,Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)(Cf-Ls).Density functional theory(DFT)indicates that Li/Ni mixing in LLOs leads to increased Li-O-Li configurations and higher anionic redox activities,while stacking faults further optimize the electronic interactions of transition metal(TM)3d and non-bonding O 2p orbitals.Moreover,stacking faults accommodate lattice strain,improving electrochemical reversibility during charge/discharge cycles,as demonstrated by the in situ XRD of Cf-L1 showing less lattice evolution than Cf-Ls.This study offers a structured approach to developing Co-free LLOs with enhanced capacity,voltage,rate capability,and cyclability,significantly impacting the advancement of the next-generation Li-ion batteries. 展开更多
关键词 Co-free Li-rich oxides Li/Ni mixing Stacking faults Electronic structure
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A Facile Li_(2)TiO_(3) Surface Modification to Improve the Structure Stability and Electrochemical Performance of Full Concentration Gradient Li-Rich Oxides
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作者 Naifang Hu Yuan Yang +5 位作者 Lin Li Yuhan Zhang Zhiwei Hu Lan Zhang Jun Ma Guanglei Cui 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第3期41-48,共8页
Full concentration gradient lithium-rich layered oxides are catching lots of interest as the next generation cathode for lithium-ion batteries due to their high discharge voltage,reduced voltage decay and enhanced rat... Full concentration gradient lithium-rich layered oxides are catching lots of interest as the next generation cathode for lithium-ion batteries due to their high discharge voltage,reduced voltage decay and enhanced rate performance,whereas the high lithium residues on its surface impairs the structure stability and long-term cycle performance.Herein,a facile multifunctional surface modification method is implemented to eliminate surface lithium residues of full concentration gradient lithium-rich layered oxides by a wet chemistry reaction with tetrabutyl titanate and the post-annealing process.It realizes not only a stable Li_(2)TiO_(3)coating layer with 3D diffusion channels for fast Li^(+)ions transfer,but also dopes partial Ti^(4+)ions into the sub-surface region of full concentration gradient lithium-rich layered oxides to further strengthen its crystal structure.Consequently,the modified full concentration gradient lithium-rich layered oxides exhibit improved structure stability,elevated thermal stability with decomposition temperature from 289.57℃to 321.72℃,and enhanced cycle performance(205.1 mAh g^(-1)after 150 cycles)with slowed voltage drop(1.67 mV per cycle).This work proposes a facile and integrated modification method to enhance the comprehensive performance of full concentration gradient lithium-rich layered oxides,which can facilitate its practical application for developing higher energy density lithium-ion batteries. 展开更多
关键词 full concentration gradient lithium-rich layered oxides structure stability surface modification
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Effect of Elastic Strains on Adsorption Energies of C,H and O on Transition Metal Oxides
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作者 XIE Tian SONG Erhong 《无机材料学报》 SCIE EI CAS CSCD 北大核心 2024年第11期1292-1302,共11页
Platinum(Pt)-based noble metal catalysts(PGMs)are the most widely used commercial catalysts,but they have the problems of high cost,low reserves,and susceptibility to small-molecule toxicity.Transition metal oxides(TM... Platinum(Pt)-based noble metal catalysts(PGMs)are the most widely used commercial catalysts,but they have the problems of high cost,low reserves,and susceptibility to small-molecule toxicity.Transition metal oxides(TMOs)are regarded as potential substitutes for PGMs because of their stability in oxidizing environments and excellent catalytic performance.In this study,comprehensive investigation into the influence of elastic strains on the adsorption energies of carbon(C),hydrogen(H)and oxygen(O)on TMOs was conducted.Based on density functional theory(DFT)calculations,these effects in both tetragonal structures(PtO_(2),PdO_(2))and hexagonal structures(ZnO,CdO),along with their respective transition metals were systematically explored.It was identified that the optimal adsorption sites on metal oxides pinpointed the top of oxygen or the top of metal atom,while face-centered cubic(FCC)and hexagonal close-packed(HCP)holes were preferred for the transition metals.Furthermore,under the influence of elastic strains,the results demonstrated significant disparities in the adsorption energies of H and O between oxides and transition metals.Despite these differences,the effect of elastic strains on the adsorption energies of C,H and O on TMOs mirrored those on transition metals:adsorption energies increased under compressive strains,indicating weaker adsorption,and decreased under tension strains,indicating stronger adsorption.This behavior was rationalized based on the d-band model for adsorption atop a metallic atom or the p-band model for adsorption atop an oxygen atom.Consequently,elastic strains present a promising avenue for tailoring the catalytic properties of TMOs. 展开更多
关键词 density functional theory adsorption energy elastic strain engineering transition metal oxide CATALYST
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Revealing the role of calcium ion intercalation of hydrated vanadium oxides for aqueous zinc-ion batteries
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作者 Tao Zhou Xuan Du Guo Gao 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期9-19,I0001,共12页
Exploring suitable high-capacity V_(2)O_(5)-based cathode materials is essential for the rapid advancement of aqueous zinc ion batteries(ZIBs).However,the typical problem of slow Zn^(2+)diffusion kinetics has severely... Exploring suitable high-capacity V_(2)O_(5)-based cathode materials is essential for the rapid advancement of aqueous zinc ion batteries(ZIBs).However,the typical problem of slow Zn^(2+)diffusion kinetics has severely limited the feasibility of such materials.In this work,unique hydrated vanadates(CaVO,BaVO)were obtained by intercalation of Ca^(2+)or Ba^(2+)into hydrated vanadium pentoxide.In the CaVO//Zn and BaVO//Zn batteries systems,the former delivered up to a 489.8 mAh g^(-1)discharge specific capacity at 0.1 A g^(-1).Moreover,the remarkable energy density of 370.07 Wh kg^(-1)and favorable cycling stability yard outperform BaVO,pure V_(2)O_(5),and many reported cathodes of similar ionic intercalation compounds.In addition,pseudocapacitance analysis,galvanostatic intermittent titration(GITT)tests,and Trasatti analysis revealed the high capacitance contribution and Zn^(2+)diffusion coefficient of CaVO,while an in-depth investigation based on EIS elucidated the reasons for the better electrochemical performance of CaVO.Notably,ex-situ XRD,XPS,and TEM tests further demonstrated the Zn^(2+)insertion/extraction and Zn-storage mechanism that occurred during the cycle in the CaVO//Zn battery system.This work provides new insights into the intercalation of similar divalent cations in vanadium oxides and offers new solutions for designing cathodes for high-capacity aqueous ZIBs. 展开更多
关键词 Aqueous zinc ion batteries Cathode materials Ion pre-intercalation Vanadium oxides Energy storage mechanism
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Recent progress in Ni-rich layered oxides and related cathode materials for Li-ion cells
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作者 Boyang Fu Maciej Moździerz +1 位作者 Andrzej Kulka Konrad Świerczek 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2024年第11期2345-2367,共23页
Undoubtedly,the enormous progress observed in recent years in the Ni-rich layered cathode materials has been crucial in terms of pushing boundaries of the Li-ion battery(LIB)technology.The achieved improvements in the... Undoubtedly,the enormous progress observed in recent years in the Ni-rich layered cathode materials has been crucial in terms of pushing boundaries of the Li-ion battery(LIB)technology.The achieved improvements in the energy density,cyclability,charging speed,reduced costs,as well as safety and stability,already contribute to the wider adoption of LIBs,which extends nowadays beyond mobile electronics,power tools,and electric vehicles,to the new range of applications,including grid storage solutions.With numerous published papers and broad reviews already available on the subject of Ni-rich oxides,this review focuses more on the most recent progress and new ideas presented in the literature references.The covered topics include doping and composition optimization,advanced coating,concentration gradient and single crystal materials,as well as innovations concerning new electrolytes and their modification,with the application of Ni-rich cathodes in solid-state batteries also discussed.Related cathode materials are briefly mentioned,with the high-entropy approach and zero-strain concept presented as well.A critical overview of the still unresolved issues is given,with perspectives on the further directions of studies and the expected gains provided. 展开更多
关键词 lithium-ion batteries cathode materials nickel-rich layered oxides recent progress critical issues improvement strategies
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Graphene-loaded nickel−vanadium bimetal oxides as hydrogen pumps to boost solid-state hydrogen storage kinetic performance of magnesium hydride
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作者 Dong-qiang GAO Fu-ying WU +4 位作者 Zhi ZHANG Zi-chuan LU Ren ZHOU Hu ZHAO Liu-ting ZHANG 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2024年第8期2645-2657,共13页
To modify the thermodynamics and kinetic performance of magnesium hydride(MgH_(2))for solid-state hydrogen storage,Ni_(3)V_(2)O_(8)-rGO(rGO represents reduced graphene oxide)and Ni_(3)V_(2)O_(8)nanocomposites were pre... To modify the thermodynamics and kinetic performance of magnesium hydride(MgH_(2))for solid-state hydrogen storage,Ni_(3)V_(2)O_(8)-rGO(rGO represents reduced graphene oxide)and Ni_(3)V_(2)O_(8)nanocomposites were prepared by hydrothermal and subsequent heat treatment.The beginning hydrogen desorption temperature of 7 wt.%Ni_(3)V_(2)O_(8)-rGO modified MgH_(2)was reduced to 208℃,while the additive-free MgH_(2)and 7 wt.%Ni_(3)V_(2)O_(8)doped MgH_(2)appeared to discharge hydrogen at 340 and 226℃,respectively.A charging capacity of about 4.7 wt.%H_(2)for MgH_(2)+7 wt.%Ni_(3)V_(2)O_(8)-rGO was achieved at 125℃ in 10 min,while the dehydrogenated MgH_(2)took 60 min to absorb only 4.6 wt.%H_(2)at 215℃.The microstructure analysis confirmed that the in-situ generated Mg_(2)Ni/Mg_(2)N_(i)H_(4) and metallic V contributed significantly to the enhanced performance of MgH_(2).In addition,the presence of rGO in the MgH_(2)+7 wt.%Ni_(3)V_(2)O_(8)-rGO composite reduced particle aggregation tendency of Mg/MgH_(2),leading to improving the cyclic stability of MgH_(2)during 20 cycles. 展开更多
关键词 hydrogen storage properties MgH_(2) graphene-loaded Ni−V bimetal oxides catalytic mechanism
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Designing ultrastable P2/O3-type layered oxides for sodium ion batteries by regulating Na distribution and oxygen redox chemistry
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作者 Jieyou Huang Weiliang Li +3 位作者 Debin Ye Lin Xu Wenwei Wu Xuehang Wu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第7期466-476,共11页
P2/O3-type Ni/Mn-based layered oxides are promising cathode materials for sodium-ion batteries(SIBs)owing to their high energy density.However,exploring effective ways to enhance the synergy between the P2 and 03 phas... P2/O3-type Ni/Mn-based layered oxides are promising cathode materials for sodium-ion batteries(SIBs)owing to their high energy density.However,exploring effective ways to enhance the synergy between the P2 and 03 phases remains a necessity.Herein,we design a P2/O3-type Na_(0.76)Ni_(0.31)Zn_(0.07)Mn_(0.50)Ti_(0.12)0_(2)(NNZMT)with high chemical/electrochemical stability by enhancing the coupling between the two phases.For the first time,a unique Na*extraction is observed from a Na-rich O3 phase by a Na-poor P2 phase and systematically investigated.This process is facilitated by Zn^(2+)/Ti^(4+)dual doping and calcination condition regulation,allowing a higher Na*content in the P2 phase with larger Na^(+)transport channels and enhancing Na transport kinetics.Because of reduced Na^(+)in the O3 phase,which increases the difficulty of H^(+)/Na^(+) exchange,the hydrostability of the O3 phase in NNZMT is considerably improved.Furthermore,Zn^(2+)/Ti^(4+)presence in NNZMT synergistically regulates oxygen redox chemistry,which effectively suppresses O_(2)/CO_(2) gas release and electrolyte decomposition,and completely inhibits phase transitions above 4.0 V.As a result,NNZMT achieves a high discharge capacity of 144.8 mA h g^(-1) with a median voltage of 3.42 V at 20 mA g^(-1) and exhibits excellent cycling performance with a capacity retention of 77.3% for 1000 cycles at 2000 mA g^(-1).This study provides an effective strategy and new insights into the design of high-performance layered-oxide cathode materials with enhanced structure/interface stability forSIBs. 展开更多
关键词 Sodium-ion batteries P2/O3-type layered oxides Na distribution Oxygen redox chemistry Hydrostability
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Highly dispersed MgInCe-mixed metal oxides catalyzed direct carbonylation of glycerol and CO_(2)into glycerol carbonate
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作者 Xufang Chen Xin Shu +5 位作者 Yanru Zhu Jian Zhang Zhigang Chai Hongyan Song Zhe An Jing He 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第8期153-163,共11页
Glycerol carbonate,an important glycerol value-added product,has been widely used as an active intermediate and inert solvent in the synthesis of cosmetics,detergents,chemical intermediates,polymers,and so on.The dire... Glycerol carbonate,an important glycerol value-added product,has been widely used as an active intermediate and inert solvent in the synthesis of cosmetics,detergents,chemical intermediates,polymers,and so on.The direct carbonylation from glycerol with CO_(2)is considered a promising route,but still tough work due to the thermodynamic stability and the kinetic inertness of CO_(2).In this work,highlyselective direct carbonylation of glycerol and CO_(2)into glycerol carbonate has been achieved over highly dispersed MgInCe-mixed metal oxides(MgInCe-MMO),which were prepared through the topological transformation derived from the MgInCe-layered double hydroxides(MgInCe-LDHs).By precisely modulating the surface basic-acidic properties and the oxygen vacancies,an efficient carbonylation of glycerol with CO_(2)has been achieved with a selectivity of up to>99%to glycerol carbonate.Deep investigation into the synergistic catalysis of base-acid sites and oxygen vacancies has been clarified. 展开更多
关键词 Catalytic reaction engineering Glycerol carbonate Direct carbonylation from glycerol Carbon dioxide Mixed metal oxides Synergistic catalysis
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Robust Particle Swarm Optimization Algorithm for Modeling the Effectof Oxides Thermal Properties on AMIG 304L Stainless Steel Welds
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作者 Rachid Djoudjou Abdeljlil Chihaoui Hedhibi +3 位作者 Kamel Touileb Abousoufiane Ouis Sahbi Boubaker Hani Said Abdo 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第11期1809-1825,共17页
There are several advantages to the MIG(Metal Inert Gas)process,which explains its increased use in variouswelding sectors,such as automotive,marine,and construction.A variant of the MIG process,where the sameequipmen... There are several advantages to the MIG(Metal Inert Gas)process,which explains its increased use in variouswelding sectors,such as automotive,marine,and construction.A variant of the MIG process,where the sameequipment is employed except for the deposition of a thin layer of flux before the welding operation,is the AMIG(Activated Metal Inert Gas)technique.This study focuses on investigating the impact of physical properties ofindividual metallic oxide fluxes for 304L stainless steel welding joint morphology and to what extent it can helpdetermine a relationship among weld depth penetration,the aspect ratio,and the input physical properties ofthe oxides.Five types of oxides,TiO_(2),SiO_(2),Fe_(2)O_(3),Cr_(2)O_(3),and Mn_(2)O_(3),are tested on butt joint design withoutpreparation of the edges.A robust algorithm based on the particle swarm optimization(PSO)technique is appliedto optimally tune the models’parameters,such as the quadratic error between the actual outputs(depth and aspectratio),and the error estimated by the models’outputs is minimized.The results showed that the proposed PSOmodel is first and foremost robust against uncertainties in measurement devices and modeling errors,and second,that it is capable of accurately representing and quantifying the weld depth penetration and the weld aspect ratioto the oxides’thermal properties. 展开更多
关键词 Activated metal inert gas welding stainless steel activating flux oxides’thermal properties particle swarm optimization
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