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Valence electron matching law for MXene-based single-atom catalysts

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Journal of Energy Chemistry 2025年第2期101卷 641-650页

作者： Pei Song Yuhang Zhou Zishan Luo Hang Zhang Xi Sun Sen Lu Zepeng Jia Hong Cui Weizhi Tian Rong Feng Lingxia Jin Hongkuan Yuan School of Mechanical Engineering Shaanxi University of Technology Shaanxi Key Laboratory of Industrial Automation Shaanxi University of Technology Shaanxi Key Laboratory of Catalysis College of Chemical & Environment Science Shaanxi University of Technology School of Physical Science and technology Southwest University

Single-atom catalysts（SACs） have attracted considerable interest in the fields of energy and environmental science due to their adjustable catalytic *** this study,we investigated the matching of valence electron numbers between single atoms and adsorbed intermediates（O,N,C,and H） in MXene-anchored SACs（M-Ti2C/M-Ti2CO2）.The density functional theory results demonstrated that the sum of the valence electron number（VM） of the interface-doped metal and the valence electron number（VA） of the adsorbed intermediates in M-Ti2C followed the 10-valence electron matching ***,based on the 10-valence electron matching law,we deduced that the sum of the valence electron number（k） and VMfor the molecular adsorption intermediate interactions in M-Ti2CO2adhered to the 11-valence electron matching *** repulsion between the interface electrons in M-Ti2CO2and H2O weakened the adsorption of intermediates,Furthermore,we applied the 11-valence electron matching law to guide the design of catalysts for nitrogen reduction reaction,specifically for N2→ NNH conversion,in the *** sure independence screening and sparsifying operator algorithm was used to fit a simple three-dimensional descriptor of the adsorbate（R2up to 0.970） for catalyst *** study introduced a valence electron matching principle between doped metals（single atoms） and adsorbed intermediates（atomic and molecular） for MXene-based catalysts,providing new insights into the design of high-performance SACs.

关键词： Density functional theory Nitrogen reduction reaction Sure independence screening and sparsifying operator Valence electron matching law

Mechanical properties and flow stress constitutive relationship of Ti–6Al–4V alloy with equiaxed microstructure at cryogenic temperatures

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Chinese Journal of Aeronautics 2025年第1期38卷 365-379页

作者： Jingwen HU Xun CHEN Yashun WANG Chen YANG College of Intelligence Science and technology National University of Defense TechnologyChangsha 410073China Laboratory of Science and technology on Integrated Logistics Support National University of Defense TechnologyChangsha 410073China

This paper investigates the uniaxial tensile mechanical properties and flow behavior of Ti-6Al-4V alloys with equiaxed microstructure at cryogenic temperatures ranging from 77 K to298 K and strain rates from 10^(-4)/s to 10^(-2)/*** electron microscopy is utilized to analyze the fracture morphology,aiming to reveal the fracture behavior at various *** applicability of the Zener-Hollomon parameter and the Johnson-Cook model in describing the flow stress of Ti-6Al-4V at cryogenic temperatures is ***,a constitutive relationship modeling method based on the variational recurrent networks is *** test results show a significant increase in the strength of equiaxed Ti-6Al-4V alloy under cryogenic conditions while the plastic deformation process is ***,the fracture analysis indicates that even at 77 K,the fracture process is still dominated by ductile fracture,and brittle fracture does not occur within the range of 77 K to 298 *** fitting results validate the performance of the Zener-Hollomon parameter and the Johnson-Cook model in describing the deformation flow stress of Ti-6Al-4V alloy at cryogenic *** results also indicate that the proposed constitutive relationship modeling method based on the variational recurrent network performs better,making it a potential method for widespread applications.

关键词： Titanium alloys Mechanical properties Cryogenics Fracture testing Flow behavior

Dynamic behaviors of graphene platelets-reinforced metal foam piezoelectric beams with velocity feedback control

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Applied Mathematics and Mechanics(English Edition) 2025年第1期46卷 63-80页

作者： Jie CHEN Xinyue ZHANG Mingyang FAN School of Mathematics Statistics and Mechanics Beijing University of Technology College of Mechanical & Energy Engineering Beijing University of Technology

Graphene platelets(GPLs)-reinforced metal foam structures enhance the mechanical properties while maintaining the lightweight characteristics of metal foams. Further bonding piezoelectric actuator and sensor layers on the surfaces of GPLs-reinforced metal foam beams enables active vibration control, greatly expanding their applications in the aerospace industry. For the first time, this paper investigates the vibration characteristics and active vibration control of GPLs-reinforced metal foam beams with surfacebonded piezoelectric layers. The constant velocity feedback scheme is used to design the closed-loop controller including piezoelectric actuators and sensors. The effects of the GPLs on the linear and nonlinear free vibrations of the beams are numerically *** Newmark-β method combined with Newton's iteration technique is used to calculate the nonlinear responses of the beams under different load forms including harmonic loads,impact loads, and moving loads. Additionally, special attention is given to the vibration reduction performance of the velocity feedback control on the responses of the beam.

关键词： active vibration control metal foam nonlinear free vibration O341 piezoelectric material velocity feedback control

Federated local causal structure learning

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Science China(Information Sciences) 2025年第03期68卷 110-124页

作者： Kui YU Chen RONG Hao WANG Fuyuan CAO Jiye LIANG School of Computer and Information Hefei University of Technology School of Computer and Information technology Shanxi University

Local causal structure learning(LCS) efficiently identifies a set of direct neighbors of a specified variable from observational data. Additionally, it distinguishes direct causes and direct effects of this variable without learning the entire causal structure. While many LCS algorithms have been proposed, they do not consider the data privacy-preserving problem,which has attracted extensive attention from academia and industry. To address this issue, we propose a federated local causal structure learning(FedLCS) algorithm to learn local causal structures in privacy-preserving data in a federated ***, FedLCS introduces a layer-wise federated local skeleton learning algorithm to construct the local skeleton. Based on this skeleton, it introduces a federated local skeleton orientation algorithm and an extension-and-backtracking orientation algorithm to orient the edges. Finally, FedLCS uses a federated local extension-and-backtracking orientation algorithm to orient the remaining edges. Extensive experiments on benchmark, synthetic, and real datasets demonstrate that FedLCS can learn the local causal structure of a given variable in a federated setting.

关键词： local causal structure learning federated learning directed acyclic graph privacy-preserving data federated layer-wise strategy

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Enhanced rate capability and cycle stability of Ti2C MXene for sodium storage through an aniline molecules welding strategy

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Tungsten 2025年第1期7卷 161-171页

作者： Hao Chen Ya-Qin Wang Dong-Ting Zhang Bei Zhao Min-Peng Li Chen-Yang Li Tian-Peng Xu Mao-Cheng Liu State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals Lanzhou University of Technology School of Materials Science and Engineering Lanzhou University of Technology School of Computer and Communication technology Lanzhou University of Technology

MXenes obtained significant attention in the field of energy storage devices due to their characteristic layered structure,modifiable surface functional groups,large electrochemically active surface,and regulable interlayer ***,the self-restacking and sluggish ions diffusion kinetics performance of MXenes during the alkali metal ions insertion/extraction process severely impedes their cycle stability and rate *** paper proposes an aniline molecule welding strategy for welding p-phenylenediamine（PPDA） into the interlayers of Ti2C through a dehydration condensation *** welded PPDA molecules can contribute pillar effect to the layered structure of *** pillar effect effectively maintains the structural stability during the sodium ions insertion/extraction process and effectively expands the interlayer spacing of Ti2C from 1.16 to 1.38 nm,thereby enhancing ions diffusion kinetics performance and improving the long-term cycle *** Ti2C-PPDA demonstrates outstanding Na+storage capability,exhibiting a specific capacity of 100.2 mAh·g-1at a current density of 0.1 A·g-1over 960 cycles and delivering a remarkable rate capability 81.2 mAh·g-1at a current density of 5 A·*** study demonstrates that expanding interlayer spacing is a promising strategy to enhance the Na+storage capacity and improve long-term cycling stability,which provides significant guidance for the design of two-dimensional Na+storage materials with high-rate capability and cycle stability.

关键词： Diffusion kinetics Expanding interlayer spacing Rate capability Sodium ions storage Ti2C

From waste to wealth:Coal tar residue derived carbon materials as low-cost anodes for potassium-ion batteries

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 464-475页

作者： Zhonghua Lu Jun Shen Xin Zhang Lingcong Chao Liang Chen Ding Zhang Tao Wei Shoudong Xu College of Chemical Engineering and technology Taiyuan University of TechnologyTaiyuan 030024China College of Chemistry Taiyuan University of TechnologyTaiyuan 030024China School of Chemical Engineering and Pharmacy Wuhan Institute of TechnologyWuhan 430205China School of Energy and Power Jiangsu University of Science and TechnologyZhenjiang 212003China

Carbon materials are widely recognized as highly promising electrode materials for various energy storage system *** tar residues(CTR),as a type of carbon-rich solid waste with high value-added utilization,are crucially important for the development of a more sustainable *** this study,we employed a straightforward direct carbonization method within the temperature range of 700-1000℃to convert the worthless solid waste CTR into economically valuable carbon materials as anodes for potassium-ion batteries(PIBs).The effect of carbonization temperature on the microstructure and the potassium ions storage properties of CTR-derived carbons(CTRCs)were systematically explored by structural and morphological characterization,alongside electrochemical performances *** on the co-regulation between the turbine layers,crystal structure,pore structure,functional groups,and electrical conductivity of CTR-derived carbon carbonized at 900℃(CTRC-900H),the electrode material with high reversible capacity of 265.6m Ah·g^(-1)at 50 m A·g^(-1),a desirable cycling stability with 93.8%capacity retention even after 100 cycles,and the remarkable rate performance for PIBs were ***,cyclic voltammetry(CV)at different scan rates and galvanostatic intermittent titration technique(GITT)have been employed to explore the potassium ions storage mechanism and electrochemical kinetics of *** indicate that the electrode behavior is predominantly governed by surface-induced capacitive processes,particularly under high current densities,with the potassium storage mechanism characterized by an“adsorption-weak intercalation”*** work highlights the potential of CTR-based carbon as a promising electrode material category suitable for high-performance PIBs electrodes,while also provides valuable insights into the new avenues for the high value-added utilization of CTR.

关键词： coal tar residue carbon materials anode potassium-ion batteries high value-added

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Enhancing micro-scale SiOx anode durability:Electro-mechanical strengthening of binder networks via anchoring carbon nanotubes with carboxymethyl cellulose

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Journal of Energy Chemistry 2025年第2期101卷 23-33页

作者： Chaeyeon Ha Jin Kyo Koo Jun Myoung Sheem Young-Jun Kim SKKU Advanced Institute of Nano technology (SAINT) Sungkyunkwan University Department of Nano Science and technology Sungkyunkwan University Advanced Center for Convergence Energy Storage System Sungkyunkwan University SKKU Institute of Energy Science and technology (SIEST) Sungkyunkwan University

With the increasing prevalence of lithium-ion batteries（LIBs） applications,the demand for high-capacity next-generation materials has also *** currently considered a promising anode material due to its exceptionally high capacity for ***,the significant volumetric changes of SiOxduring cycling and its initial Coulombic efficiency（ICE） complicate its use,whether alone or in combination with graphite *** this study,a three-dimensional conductive binder network with high electronic conductivity and robust elasticity for graphite/SiOxblended anodes was proposed by chemically anchoring carbon nanotubes and carboxymethyl cellulose binders using tannic acid as a chemical *** addition,a dehydrogenation-based prelithiation strategy employing lithium hydride was utilized to enhance the ICE of *** combination of these two strategies increased the CE of SiOxfrom 74% to87% and effectively mitigated its volume expansion in the graphite/SiOxblended electrode,resulting in an efficient electron-conductive binder *** led to a remarkable capacity retention of 94% after30 cycles,even under challenging conditions,with a high capacity of 550 mA h g-1and a current density of 4 mA ***,to validate the feasibility of utilizing prelithiated SiOxanode materials and the conductive binder network in LIBs,a full cell incorporating these materials and a single-crystalline Ni-rich cathode was *** cell demonstrated a～27.3% increase in discharge capacity of the first cycle(～185.7 mA h g-1) and exhibited a cycling stability of 300 ***,this study reports a simple,feasible,and insightful method for designing high-performance LIB electrodes.

关键词： Lithium-ion batteries SiO x anode Blended anode Carbon nanotubes Carboxymethyl cellulose Conductive binder network

Electronic modulation towards MOFs as template derived CoP via engineered heteroatom defect for a highly effcient overall water splitting

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Journal of Energy Chemistry 2025年第2期101卷 598-607页

作者： Meijie Ding Zhiqiang Wei Dexue Liu Wenhua Zhao Qiang Lu Zhiming Li Qingsong Yu Chenggong Lu Hua Yang State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals Lanzhou University of Technology School of Science Lanzhou University of Technology

The reasonable design of material morphology and eco-friendly electrocatalysts are essential to highly efficient water *** is proposed that a promising strategy effectively regulates the electronic structure of the d-orbitals of CoP using cerium doping in this paper,thus significantly improving the intrinsic property and conductivity of CoP for water *** a result,the as-synthesize porous Ce-doped CoP micro-polyhedron composite derived from Ce-ZIF-67 as bifunctional electrocatalytic materials exhibits excellent electrocatalytic performance in both the oxygen evolution reaction（OER） and the hydrogen evolution reaction（HER）,overpotentials of about 152 mV for HER at 10 mA cm-2and about 352 mV for OER at 50 mA cm-2,and especially it shows outstanding long-term ***,an alkaline electrolyzer,using Ce0.04Co0.96P electrocatalyst as both the anode and cathode,delivers a cell voltage value of1.55 V at the current density of 10 mA *** calculation results of the density functional theory（DFT）demonstrate that the introduction of an appropriate amount of Ce into CoP can enhance the conductivity,and can induce the electronic modulation to regulate the selective adsorption of reaction intermediates on catalytic surface and the formation of O*intermediates（CoOOH）,which exhibits an excellent electrocatalytic *** study provides novel insights into the design of an extraordinary performance water-splitting of the multicomponent electrocatalysts.

关键词： Cerium Hydrogen evolution Oxygen evolution Phosphides Water splitting

Rendering acceleration method based on JND and sample gradient

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Optoelectronics Letters 2025年第3期21卷 177-182页

作者： ZHANG Ripei CHEN Chunyi School of Computer Science and technology Qinghai Normal University School of Computer Science and technology Changchun University of Science and Technology

Currently, the main idea of iterative rendering methods is to allocate a fixed number of samples to pixels that have not been fully rendered by calculating the completion rate. It is obvious that this strategy ignores the changes in pixel values during the previous rendering process, which may result in additional iterative operations.

关键词： Pixels