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Exploring the Core-shell Structure of BaTiO3-based Dielectric Ceramics Using Machine Learning Models and Interpretability Analysis

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Journal of Wuhan University of technology(Materials Science) 2024年第3期39卷 561-569页

作者：孙家乐 XIONG Peifeng 郝华 LIU Hanxing State Key laboratory of Advanced technology for Materials Synthesis and Processing School of Material Science and EngineeringInternational School of Material Science and EngineeringWuhan University of TechnologyWuhan 430070China Sanya Science and Education Innovation Park Wuhan University of TechnologySanya 572000China Foshan Xianhu laboratory of the Advanced energy Science and technology Guangdong laboratory Xianhu Hydrogen ValleyFoshan 528200China

A machine learning(ML)-based random forest(RF)classification model algorithm was employed to investigate the main factors affecting the formation of the core-shell structure of BaTiO_(3)-based ceramics and their interpretability was analyzed by using Shapley additive explanations(SHAP).An F1-score changed from 0.8795 to 0.9310,accuracy from 0.8450 to 0.9070,precision from 0.8714 to 0.9000,recall from 0.8929 to 0.9643,and ROC/AUC value of 0.97±0.03 was achieved by the RF classification with the optimal set of features containing only 5 features,demonstrating the high accuracy of our model and its high *** the interpretability analysis of the model,it was found that the electronegativity,melting point,and sintering temperature of the dopant contribute highly to the formation of the core-shell structure,and based on these characteristics,specific ranges were delineated and twelve elements were finally obtained that met all the requirements,namely Si,Sc,Mn,Fe,Co,Ni,Pd,Er,Tm,Lu,Pa,and *** the process of exploring the structure of the core-shell,the doping elements can be effectively localized to be selected by choosing the range of features.

关键词： machine learning BaTiO_(3) core-shell structure random forest classifier

Isotropic sintering shrinkage of 3D glass-ceramic nanolattices:backbone preforming and mechanical enhancement

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International Journal of Extreme Manufacturing 2024年第2期6卷 418-426页

作者： Nianyao Chai Yunfan Yue Xiangyu Chen Zhongle Zeng Sheng Li Xuewen Wang Center of Femtosecond Laser Manufacturing for Advanced Materials and Devices State Key Laboratory of Advanced Technology for Materials Synthesis and ProcessingWuhan University of TechnologyWuhan 430070People’s Republic of China National energy Key laboratory for New hydrogen-Ammonia energy Technologies Foshan Xianhu LaboratoryFoshan 528000People’s Republic of China International School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070People’s Republic of China

There is a perpetual pursuit for free-form glasses and ceramics featuring outstanding mechanical properties as well as chemical and thermal *** is a promising idea to shape inorganic materials in three-dimensional(3D)forms to reduce their weight while maintaining high mechanical properties.A popular strategy for the preparation of 3D inorganic materials is to mold the organic–inorganic hybrid photoresists into 3D micro-and nano-structures and remove the organic components by subsequent ***,due to the discrete arrangement of inorganic components in the organic-inorganic hybrid photoresists,it remains a huge challenge to attain isotropic shrinkage during ***,we demonstrate the isotropic sintering shrinkage by forming the consecutive–Si–O–Si–O–Zr–O–inorganic backbone in photoresists and fabricating 3D glass–ceramic nanolattices with enhanced mechanical *** femtosecond(fs)laser is used in two-photon polymerization(TPP)to fabricate 3D green body *** subsequent sintering at 1000℃,high-quality 3D glass–ceramic microstructures can be obtained with perfectly intact and smooth ***-suit compression experiments and finite-element simulations reveal that octahedral-truss(oct-truss)lattices possess remarkable adeptness in bearing stress concentration and maintain the structural integrity to resist rod bending,indicating that this structure is a candidate for preparing lightweight and high stiffness glass–ceramic nanolattices.3D printing of such glasses and ceramics has significant implications in a number of industrial applications,including metamaterials,microelectromechanical systems,photonic crystals,and damage-tolerant lightweight materials.

关键词： 3D printing isotropic shrinkage femtosecond laser two-photon polymerization structural glass-ceramics

Controlling of coordination state of Ru_(x)N_(y) clusters for efficient oxygen reduction electrocatalysis

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Nano Research 2024年第3期17卷 1035-1041页

作者： Weiyang Fu Yihuan Yu Tongtong Liu Yinliang Cao Zhengping Zhang Feng Wang State Key laboratory of Chemical Resource Engineering Beijing Key Laboratory of Electrochemical Process and Technology for MaterialsBeijing University of Chemical TechnologyBeijing 100029China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China Zhejiang Tianneng hydrogen energy technology Co. Ltd.Huzhou 313100China

Ruthenium(Ru)is an attractive potential alternative to platinum as an electrocatalyst for the oxygen reduction reaction(ORR),in virtue of its high catalytic selectivity and relatively low *** this work,a series of well-dispersed nitrogen-coordinated Ru-clusters on carbon black(Ru_(x)N_(y)/C)were prepared by pyrolyzing different Ru-containing sandwich compounds as the Ru *** higher thermal stability of these complexed sandwich precursors(bis(1,2,3,4,5-pentamethylcyclopentadienyl)Ru(II)monomer,dichloro(p-cymene)Ru(II)dimer,and chloro(1,2,3,4,5-pentamethylcyclopentadienyl)Ru(II)tetramer)affords the control of coordinated state for the resulting Ru-clusters,in comparison of that derived from ruthenium *** the pyrolysis treatment,the Ru coordinated state in Ru_(x)N_(y)/C,with the Ru–N and Ru–Ru bonds,still showed the structural inheritance from the Ru(II)monomer,dimer,and tetramer,but using ruthenium chlorides as the Ru source resulted in the nanoscale Ru *** ORR testing exhibited that the Ru_(x)N_(y)/C sample derived from the Ru(II)tetramer(Ru_(x)N_(y)/C-T)presents the higher catalytic activity than the other obtained samples in either alkaline or acidic *** in the acidic electrolyte,Ru_(x)N_(y)/C-T shows the comparable ORR activity to that of Pt/C catalysts,and it shows the superior tolerance against methanol and *** X-ray absorption spectroscopy and density functional theory calculations demonstrate that these tetra-nuclear Ru-clusters could be the most active site due to their broadened d-orbital bands and lower energy d-band center than those of other subnano species and nanocrystals,and their favorable Yeager-type adsorption of O_(2)-molecules is also contributed to promoting O–O bond cleavage and accelerating the ORR process.

关键词： ruthenium clusters coordination environment sandwich compounds electrocatalysis oxygen reduction reaction

Heterovalent ion exclusion principle in atomically single site metal(hydr)oxide catalysts design

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Science Bulletin 2024年第13期69卷 2009-2012页

作者： Daojin Zhou Fengmei Wang Yun Kuang Xiaoming Sun State Key laboratory of Chemical Resource Engineering Beijing University of Chemical TechnologyBeijing 100029China Ocean hydrogen energy R&D Center Research Institute of Tsinghua University in ShenzhenShenzhen 518057China

Single-atom catalysts(SACs)are a series of catalysts in which all metal species are atomically dispersed on oxides,zeolites,sulfides,carbons,and so *** concept describing how atoms arrange with their nearest neighbors was proposed in 1969 by Van Hardeveld and co-workers[1],and researchers witness the growing popularity of SACs[2].However,the first long-standing issue in SACs is that the low concentration of active sites on the ***,weak chemical bonds between active sites with supports cannot sustain the functionalities of the SACs during long-term reactions,especially ones run at harsh conditions(high temperature or humidity,strong oxidative conditions).The loss or aggregation of active sites in SACs require substantial efforts to address the existing drawbacks in traditional SACs.

关键词： atomic bonds valent

Atomically dispersed Ni electrocatalyst for superior urea-assisted water splitting

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Journal of energy Chemistry 2024年第3期90卷 1-6,I0002页

作者： Fang Luo Shuyuan Pan Yuhua Xie Chen Li Yingjie Yu Zehui Yang College of Materials Science and Engineering State Key Laboratory of New Textile Materials&Advanced Processing TechnologyWuhan Textile UniversityWuhan 430200China Hubei hydrogen energy technology Innovation Center Faculty of Materials Science and ChemistryChina University of GeosciencesWuhan 430074HubeiChina

Urea oxidation reaction(UOR) has been selected as substitution for oxygen evolution reaction ascribing to its low thermodynamic voltage as well as utilization of nickel as ***,we report the formation of nickel single atoms(Ni-SAs) as exceptional bifunctional electrocatalyst toward UOR and hydrogen evolution reaction(HER) in urea-assisted water *** UOR catalysis,Ni-SAs perform a superior catalytic performance than Ni-NP/NC and Pt/C ascribing to the formation of HOO-Ni-N_(4) structure evidenced by in-situ Raman spectroscopy,corresponding to a boosted mass activity by 175-fold at 1.4 V *** than Ni-NP/***,Ni-SAs requires only 450 mV overpotential to obtain HER current density of 500 mA cm^(-2).136 mA cm^(-2) is achieved in urea-assisted water splitting at1.7 V for Ni-SAs,boosted by 5.7 times than Pt/C-IrO_(2) driven water splitting.

关键词： Urea oxidation reaction hydrogen evolution reaction Nickel single atoms Water splitting

Progress and challenges of electrolyte modulation in aqueous zinc-ion batteries

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Rare Metals 2024年第7期43卷 2940-2967页

作者： Qi-Hang Yang Lu-Fei Wang Xiao-Yu Wang Meng-Meng Zhen Tianjin Key laboratory of Clean energy and Pollution Control School of Energy and Environmental EngineeringHebei University of Technology

As a new type of green battery system,aqueous zinc-ion batteries（AZIBs） have gradually become a research hotspot due to their low cost,high safety,excellent stability,high theoretical capacity(820 mAh·g-1) of zinc anode,and low redox potential(-0.76 V *** hydrogen electrode（SHE）).AZIBs have been expected to be an alternative to lithium-ion batteries for large-scale commercial energy storage ***,they are facing thorny issues such as degradation of cycling performance,zinc dendrites,and side *** the same time,these problems cause short cycling life of batteries,thus severely limiting their commercial *** recent years,many more researches have been conducted on the modification of anode and cathode materials of AZIBs,but there is a lack of in-depth discussion on the characteristics and mechanism of electrolyte *** this review,we will make a systematic summary of the current problems with two electrodes in AZIBs,as well as the types and functions of electrolyte ***,we further systematically describe the modulation mechanism of electrolyte additives in the performance of the cathode and *** prospects and development directions of additive modulation strategies for AZIBs electrolytes are prospected.

关键词： Electrolyte additives Aqueous zinc-ion batteries Zinc anode protection Cathode chemistry

The influence of patterned microporous layer on the proton exchange membrane fuel cell performances

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Nano Research 2024年第7期17卷 6095-6101页

作者： Shunzhong Wang Kadi Hu Wei Chen Yali Cao Linan Wang Zhichang Wang Lirui Cui Mingzheng Zhou Wei Zhu Hui Li Zhongbin Zhuang State Key Lab of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China State Power Investment Corporation hydrogen energy Company Ltd.Beijing 102600China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China Beijing Key laboratory of energy Environmental Catalysis Beijing University of Chemical TechnologyBeijing 100029China

The ordered membrane electrode assembly(MEA)has gained much attention because of its potential in improving mass ***,a comprehensive study was conducted on the influence of the patterned microporous layer(MPL)on the proton exchange membrane fuel cell *** patterned MPL is employed,grooves are generated between the catalyst layer and the gas diffusion *** is found that the grooves do not increase the contact resistance,and it is beneficial for water *** the MEA works under low humidity scenarios,the MEA with patterned MPL illustrated higher performance,due to the reduced inner resistance caused by improved water retention,leading to increased ionic ***,when the humidity is higher than 80%or working under high current density,the generated water accumulated in the grooves and hindered the oxygen mass transport,leading to a reduced MEA performance.

关键词： microporous layer patterned proton exchange membrane fuel cell mass transport humidity water reduction

Effects of baffle position in serpentine flow channel on the performance of proton exchange membrane fuel cells

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Chinese Journal of Chemical Engineering 2024年第5期69卷 250-262页

作者： Guodong Xia Xiaoya Zhang Dandan Ma MOE Key laboratory of Enhanced Heat Transfer and energy Conservation Beijing Key Laboratory of Heat Transfer and Energy ConversionBeijing University of TechnologyBeijing 100124China

This study used a three-dimensional numerical model of a proton exchange membrane fuel cell with five types of channels:a smooth channel(Case 1);eight rectangular baffles were arranged in the upstream(Case 2),midstream(Case 3),downstream(Case 4),and the entire cathode flow channel(Case 5)to study the effects of baffle position on mass transport,power density,net power,***,the effects of back pressure and humidity on the voltage were *** showed that compared to smooth channels,the oxygen and water transport facilitation at the diffusion layer-channel interface were added 11.53%-20.60%and 7.81%-9.80%at 1.68 A·cm^(-2)by adding *** closer the baffles were to upstream,the higher the total oxygen flux,but the lower the flux uniformity the worse the water *** oxygen flux of upstream baffles was 8.14%higher than that of downstream baffles,but oxygen flux uniformity decreased by 18.96%at 1.68 A·cm^(-2).The order of water removal and voltage improvement was Case 4>Case 5>Case 3>Case 2>Case *** power of Case 4 was 9.87%higher than that of the smooth *** the Case 4,when the cell worked under low back pressure or high humidity,the voltage increments were *** potential increment for the back pressure of 0 atm was 0.9%higher than that of 2 atm(1 atm=101.325 kPa).The potential increment for the humidity of 100%was 7.89%higher than that of 50%.

关键词： Proton exchange membrane fuel cell Baffle position Mass transfer Net power Uniformity Voltage increment

Regulating solid electrolyte interphase film on fluorinedoped hard carbon anode for sodium-ion battery

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Carbon energy 2024年第6期6卷 200-215页

作者： Cuiyun Yang Wentao Zhong Yuqiao Liu Qiang Deng Qian Cheng Xiaozhao Liu Chenghao Yang Guangzhou Key laboratory for Surface Chemistry of energy Materials New Energy Research InstituteSchool of Environment and EnergySouth China University of TechnologyGuangzhouChina

For the performance optimization strategies of hard carbon,heteroatom doping is an effective way to enhance the intrinsic transfer properties of sodium ions and electrons for accelerating the reaction ***,the previous work focuses mainly on the intrinsic physicochemical property changes of the material,but little attention has been paid to the resulting interfacial regulation of the electrode surface,namely the formation of solid electrolyte interphase(SEI)*** this work,element F,which has the highest electronegativity,was chosen as the doping source to,more effectively,tune the electronic structure of the hard *** effect of F-doping on the physicochemical properties of hard carbon was not only systematically analyzed but also investigated with spectroscopy,optics,and in situ characterization techniques to further verify that appropriate F-doping plays a positive role in constructing a homogenous and inorganic-rich SEI *** experimentally demonstrated link between the electronic structure of the electrode and the SEI film properties can reframe the doping optimization strategy as well as provide a new idea for the design of electrode materials with low reduction kinetics to the *** a result,the optimized sample with the appropriate F-doping content exhibits the best electrochemical performance with high capacity(434.53 mA h g^(-1)at 20mA g^(-1))and excellent rate capability(141 mAh g^(-1)at 400 mA g^(-1)).

关键词： F-doping hard carbon reduction kinetics sodium-ion batteries solid electrolyte interphase film