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First-principles study of the Pr-doped bilayer nickelate La3Ni2O7

Physical Review B 2025年第19期111卷 195118-195118页

作者： Zihao Huo Peng Zhang Haoliang Shi Xiaochun Yan Defang Duan Tian Cui Key Laboratory of Material Simulation Methods and Software of Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics School of Physics Xi'an Jiaotong University Xi'an 710049 China Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo 315211 China

Recently, the Pr-doped Ruddlesden-Popper (RP) phase of bilayer nickelate La3Ni2O7 has been reported to exhibit a superconducting transition temperature (Tc) of 82.5 K and a superconducting volume fraction of about 57% at high pressure. However, the effect of Pr doping on La3Ni2O7 remains unclear. Here, we studied the crystal structures and electronic properties of Pr-doped La3Ni2O7 at 0 and 15 GPa based on the first-principles calculations to explore the doping effect of Pr. Our findings indicate that the praseodymium atoms prefer to occupy the outer La-O layers site. We then investigated the evolution of crystal structures in both the ambient pressure phase and the high-pressure phase of La3Ni2O7 as a function of doping concentration, revealing inconsistent trends in their evolution with increasing doping levels. Finally, by fitting the bilayer two-orbital model, we propose that doping Pr may reduce the required pressure for the superconductivity of La3Ni2O7. These results not only can help the further experimental search of RP phase nickelate at lower pressure, but also provide a helpful guide for understanding the effect of chemical pressure in an isovalent-doped RP phase nickelate superconductor.

关键词： Crystal atomic structure

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Enhanced oxygen vacancies on yttrium oxide with cobalt oxide loaded for accelerating hydrogen production from ammonia decomposition

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Journal of Colloid and Interface Science 2025年 695卷 137732页

作者： Li, Qi Fan, Meiling Tang, Haibo Zhu, Yi Huang, Xiege Zhang, Haining Tang, Haolin Pan, Hongfei R&D Center of Materials and Stack Technology for Fuel Cell National Energy Key Laboratory for New Hydrogen-Ammonia Energy Technologies Foshan Xianhu Laboratory Foshan528200 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Xiangyang Polytechnic Xiangyang441050 China Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics Wuhan University of Technology Wuhan430070 China Hubei Key Laboratory of Fuel Cell Wuhan University of Technology Nr. 122 Luoshi Rd. Wuhan430070 China

Ammonia decomposition for hydrogen production has become a critical process in the development of hydrogen economy. Non-noble based material possesses great potential of application in thermal catalysis due to its low cost and appreciable theoretical catalytic activity. However, the durability of non-noble metal catalysts under prolonged operation remains a significant challenge. Herein, the cobalt oxide supported on yttrium oxide catalysts with enhanced oxygen vacancies via co-precipitation was reported by using urea serving as a pH stabilizer, followed by annealing process in an inert atmosphere. The formation of enhanced oxygen vacancies was demonstrated accelerated the N[sbnd]H bond division and nitrogen recombination-desorption, thereby enhancing the efficiency of thermal catalytic decomposition of ammonia. Based on such advantages, the synthesized 50CoO/Y2O3 catalyst exhibited optimal NH3 decomposition performance, achieving an ammonia conversion rate of 98.6 % under a high gas hourly space velocity of 20,000 mL·gcat−1·h−1 with a hydrogen production rate of 22.3 mmol·gcat−1·min−1 at 550 °C. Moreover, the catalyst maintained a stable activity for 120 h without significantly degradation, suggesting non-noble based catalyst a potential competitor in hydrogen production from thermal catalytic ammonia decomposition. © 2025 Elsevier Inc.

关键词： Hydrogen production

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Air-plasma ablation behavior and mechanisms of C/C-(Zr,Hf,Ti)C composites prepared by an unidirectional RMI method

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Journal of the European Ceramic Society 2025年第13期45卷

作者： Li, Zhiqiang Wang, Yalei Xiong, Xiang Zhang, Hongbo Ye, Zhiyong Liu, Zaidong Liu, Junwen Long, Quanyuan Wang, Jinming Li, Tongqi State Key Laboratory of Powder Metallurgy Central South University Changsha410083 China Science and Technology of Advanced Functional Composites Laboratory Aerospace Research Institute of Materials and Processing Technology Beijing100076 China

(Zr,Hf,Ti)C ceramics with various components were introduced into a C/C skeleton to prepare C/C-(Zr,Hf,Ti)C composites using an unidirectional reactive melt infiltration method. A gradient distribution of Ti was observed along the infiltration direction. The microstructure and ablation behaviors of the C/C-(Zr,Hf,Ti)C composites were investigated at temperatures up to 2600 ºC. A coherent and compact oxide layer was formed on the composite containing 10 at% Ti, resulting in optimal ablation resistance with the linear ablation rate being recorded at −2.62 μm/s. Enhanced intergranular diffusion in solid-oxide, facilitated by a suitable amount of liquid phase within the grain boundary, contributes to the superior mechanical erosion resistance of the dense layer. A deficient or excessive amount of liquid phase is believed to escalate the formation of cracks and voids, thereby diminishing the ablation resistance under high-speed air-plasma conditions. © 2025

关键词： Ceramic matrix composites

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synthesis and structure of NaNbO_3 ceramic powders in ultrahigh pressure field

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Science China(Technological Sciences) 2007年第5期50卷 658-663页

作者： CAO MingHe TIAN Wei LI MingFa SUN WenHua HU MingJi LIU HanXing State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China

The NaNbO3 powders were synthesized and their crystal structure changes were analyzed by ultrahigh pressure up to 6 *** results indicate that the pure NaNbO3 powders can be synthesized at 300℃ under a pressure of 4 GPa, to sig- nificantly restrain the Na element volatilization compared with the traditional syn- thesis method. It is found that the crystal structure of synthesized NaNbO3 changes from low symmetry to high symmetry with the increase of the pressure.

关键词： pressure synthesis, NaNbO3 powder, crystal structure

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Nonclassical crystallization of zinc carbonate hydroxide hydrate nanofilm mediated by calcium ions

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Progress in Natural Science:materials International 2022年第5期32卷 579-585页

作者： Qihang Wang Bicheng Yuan Wenduo Gao Huifeng Hu Meng Cai Zhaoyong Zou Zhengyi Fu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Hubei Longzhong Laboratory

To satisfy the demand of zinc oxide（ZnO） with advanced muti-functional properties, significant efforts have been made in synthesizing ZnO with various structure and morphology. In particular, hydrothermal method has attracted considerable attentions, in which Zn4CO3（OH）6·H2O（ZCHH） is commonly found as a metastable precursor. However, the formation and crystallization mechanisms of ZCHH are still lacking and urgently needed. In the present study, the crystallization pathway of ZCHH was systematically investigated, and the results demonstrate that the amorphous zinc carbonate（AZC） was an even more unstable precursor. AZC nanoparticles typically aggregated to form one-dimensional（1D） ZCHH nanorods, however, two-dimensional（2D） ZCHH nanofilms were obtained in the presence of a certain concentration of calcium ion. The results suggest that calcium ions could promote the partial dissolution of AZC and facilitate the aggregation of AZC nanoparticles to form crystalline nanofilm. Moreover, 2D ZnO nanofilms could be obtained by heat treatment of the ZCHH nanofilms. The calcium ion mediated nonclassical crystallization pathway provides inspiration for fabrication of ZnO with controlled morphology and offers new opportunities for inorganic regulated material synthesis.

关键词： Zn4CO3(OH)6·H2O Calcium ion Crystallization ZnO nanofilm

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β-relaxation anomaly with low modulus and enhanced recoverable strain in strain glasses crossover

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Acta Materialia 2025年 286卷

作者： Liang, Chuanxin Wang, Dong Ji, Yuanchao Zhang, Jian Ren, Xiaobing Wang, Yunzhi Center of Microstructure Science Frontier Institute of Science and Technology State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an710049 China Frontier Institute of Science and Technology MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an710049 China Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology School of Mechanical Engineering Jiangnan University Wuxi214122 China Ferroic Physics Group National Institute for Materials Science Ibaraki Tsukuba305-0047 Japan Department of Materials Science and Engineering The Ohio State University 2041 College Road ColumbusOH43210 United States

The β-relaxation phenomenon in glasses has shown important effects on toughness, ductility, and creep. However, such a β-relaxation has not been reported yet in an important class of glassy materials, ferroic glasses. Here, we report the existence of a β-relaxation anomaly and its physical origin in strain glass systems by combining molecular statics calculation and phase field simulation. The resolved β-relaxation is observed below the strain glass transition temperature at a critical composition accompanied with spontaneous strain glass to normal martensitic phase transformation, and the internal friction for this β-relaxation anomaly fits well with the Arrhenius equation. The superelasticity with β-relaxation has shown low modulus with high recoverable strain over a wide temperature range. Calculated microstructural evolution and the local stress field caused by point defects suggest that the formed percolation-like metastable suppression field under cooling could be the physical origin of the β-relaxation in strain glass systems and is correlated with crystallization. © 2024 Acta Materialia Inc.

关键词： Point defects

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Bioprocess inspired formation of calcite mesocrystals by cation-mediated particle attachment mechanism

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National Science Review 2023年第4期10卷 159-168页

作者： Qihang Wang Bicheng Yuan Wenyang Huang Hang Ping Jingjing Xie Kun Wang Weimin Wang Zhaoyong Zou Zhengyi Fu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Hubei Longzhong Laboratory

Calcite mesocrystals were proposed, and have been widely reported, to form in the presence of polymer additives via oriented assembly of nanoparticles. However, the formation mechanism and the role of polymer additives remain elusive. Here, inspired by the biomineralization process of sea urchin spine comprising magnesium calcite mesocrystals, we show that calcite mesocrystals could also be obtained via atachment of amorphous calcium carbonate(ACC) nanoparticles in the presence of inorganic zinc ***, we demonstrate that zinc ions can induce the formation of temporarily stabilized amorphous nanoparticles of less than 20 nm at a significantly lower calcium carbonate concentration as compared to pure solution, which is energetically beneficial for the atachment and occlusion during calcite growth. The cation-mediated particle atachment crystallization significantly improves our understanding of mesocrystal formation mechanisms in biomineralization and offers new opportunities to bioprocess inspired inorganic ions regulated materials fabrication.

关键词： nonclassical crystallization mesocrystal calcium carbonate zinc ion particle attachment

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External field-assisted catalysis

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eScience 2025年

作者： Linbo Jiang Lintao Jiang Xu Luo Ruidong Li Qingqu Zhou Weihao Zeng Jun Yu Lei Chen Shichun Mu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070 China

In recent years, substantial effort has been dedicated to improving the intrinsic catalytic activity of catalysts through structural modification, component regulation, and chemical state optimization. However, complexity in the design and construction of catalysts, and the possibility of encountering performance ceilings, may constrain their widespread use. Currently, the introduction of in situ external fields, such as force, electric, magnetic, acoustic, light, and thermal fields, is an attractive approach to enhance the catalytic efficiency of catalysts. Such in situ physical fields feature continuity, reversibility, and controllability, and can exert external force or energy on catalysts, thereby affecting their microscopic structures and electron arrangements, accelerating their mass transfer and reaction kinetics. Mutual coupling and conversion among different external fields are also worth exploring. Various in situ external field effects work in multifaceted ways to promote catalysis in energy-environment systems by optimizing mass/energy transfer processes, modifying structures, and accelerating catalytic reaction kinetics, thereby significantly improving the catalytic properties of materials. This review summarizes and analyzes the latest developments in external field-assisted methods for boosting catalyst performance. The external field effect, related catalysis mechanism, and external field-enhanced catalysis are highlighted, and we discuss future challenges, countermeasures, and opportunities for external field-assisted catalysis and beyond.

关键词： Catalysis External field Field-assisted effects Reaction mechanism

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In situ converting the native passivation layer into a fast ion transport interphase to boost the stability of zinc anodes

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Green Energy and Environment 2025年

作者： Xie, Zi-Long Zhu, Yunhai Du, Jia-Yi Yang, Dong-Yue Chen, Hao Wang, Zhi Huang, Gang Zhang, Xin-Bo State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun130022 China School of Applied Chemistry and Engineering University of Science and Technology of China Hefei230026 China State Key Laboratory of New Textile Materials and Advanced Processing Technologies Wuhan Textile University Wuhan430200 China

Aqueous zinc batteries offer significant potential for large-scale energy storage, wearable devices, and medium-to low-speed transportation due to their safety, affordability, and environmental friendliness. However, the uneven zinc deposition at the anode side caused by localized reaction activity from the passivation layer presents challenges that significantly impact the battery's stability and lifespan. In this study, we have proposed an expandable and maneuverable gel sustained-release (GSR) treatment to polish the Zn metal, which in situ converts its native passivation layer into a composite interphase layer with nanocrystal zinc phosphate and flexible polyvinyl alcohol. Such a thin and uniform interface contributes to fast and homogeneous Zn ion transport and improved anti-corrosion ability, enabling uniform zinc deposition without dendrite growth and thereby improving the battery performance with high-rate ability and long cycle life. This GSR treatment method, characterized by its simplicity, low cost, and universality, facilitates the widespread application of aqueous zinc batteries. © 2025 Institute of Process Engineering, Chinese Academy of Sciences

关键词： Passivation

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Numerical simulation of circulating fluidization roasting desulfurization of high-sulfur bauxite based on computational particle fluid dynamics method

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Chinese Journal of Chemical Engineering 2025年 82卷 138-152页

作者： Langfeng Fan Chengming Xie Qijin Wei Hongliang Zhao Rongbin Li Yongmin Zhang Fengqin Liu Hong Yong Sohn State Key Laboratory of Advanced Metallurgy University of Science and Technology Beijing Beijing 100083 China School of Metallurgical and Ecological Engineering University of Science and Technology Beijing Beijing 100083 China BGRIMM Technology Group Beijing 100160 China State Key Laboratory of Heavy Oil Processing China University of Petroleum Beijing 102249 China Department of Materials Science and Engineering The University of Utah Salt Lake City UT 84112 USA

As a pyrometallurgical process, circulating fluidized bed (CFB) roasting has good potential for application in desulfurization of high-sulfur bauxite. The gas–solid distribution and reaction during CFB roasting of high-sulfur bauxite were simulated using the computational particle fluid dynamics (CPFD) method. The effect of primary air flow velocity on particle velocity, particle volume distribution, furnace temperature distribution and pressure distribution were investigated. Under the condition of the same total flow of natural gas, the impact of the number of inlets on the desulfurization efficiency, atmosphere mass fraction distribution and temperature distribution in the furnace was further investigated.

关键词： Chemical industry

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