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Journal of Energy Chemistry 2025年第2期101卷 345-384页

作者： Rasoul Salami Yimin Zeng Xue Han Sohrab Rohani Ying Zheng department of Chemical and Biochemical engineering Western University Canmet materials Natural Resources Canada

The pursuit of alternative fuel generation technologies has gained momentum due to the diminishing reserves of fossil fuels and global warming from increased *** the proposed methods,the hydrogenation of CO2to produce marketable carbon-based products like methanol and ethanol is a practical approach that offers great potential to reduce *** significant volumes of methanol are currently produced from CO2,developing highly efficient and stable catalysts is crucial for further enhancing conversion and selectivity,thereby reducing process *** in-depth examination of the differences and similarities in the reaction pathways for methanol and ethanol production highlights the key factors that drive C-C *** these factors guides us toward developing more effective catalysts for ethanol *** this paper,we explore how different catalysts,through the production of various intermediates,can initiate the synthesis of methanol or *** catalytic mechanisms proposed by spectroscopic techniques and theoretical calculations,including operando X-ray methods,FTIR analysis,and DFT calculations,are summarized and *** following discussion explores the structural properties and composition of catalysts that influence C-C coupling and optimize the conversion rate of CO2into ***,the review examines recent catalysts employed for selective methanol and ethanol production,focusing on single-atom catalysts.

关键词： CO 2 hydrogenation Methanol Ethanol Catalytic mechanism Operando techniques Single atom catalyst Tandem catalyst

A molecular dynamics simulation route towards Eu-doped multi-component transparent spectral conversion glass-ceramics

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Journal of Rare Earths 2025年第1期43卷 146-152,I0006页

作者： Xiuxia Xu Chenhao Wang Di Wang Wenyan Zheng Zhiyu Liu Jincheng Du Xusheng Qiao Xianping Fan Zhiyu Wang Guodong Qian State Key Laboratory of Silicon materials School of Materials Science and EngineeringZhejiang UniversityHangzhou310027China State Key Laboratory of Silicon materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou310027China department of materials Science and engineering University of North TexasDentonTX76203-5017USA

Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar ***,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation ***_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation *** MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide *** introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and *** local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this ***-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.

关键词： Molecular dynamics simulation Fluorosilicateglass Spectral conversion Organic solarcell Rareearths

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Sequence-controlled dynamic covalent units enable decoupling of mechanical and self-healing performance of polymers

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Science China Chemistry 2025年第2期68卷 745-753页

作者： Luzhi Zhang Hongfei Huang Lijie Sun Xiaopeng Ma Hui Tan Zhengwei You Respiratory department Shenzhen Children’s Hospital Affiliated to Shantou University Medical CollegeShenzhen 518038China State Key Laboratory for Modification of Chemical Fibers and Polymer materials College of Materials Science and EngineeringInstitute of Functional MaterialsResearch Base of Textile Materials for Flexible Electronics and Biomedical Applications(China Textile Engineering Society)Shanghai Key Laboratory of Lightweight CompositeShanghai Engineering Research Center of Nano-Biomaterials and Regenerative MedicineDonghua UniversityShanghai 201620China Yangtze Delta Region Institute(Huzhou) University of Electronic Science and Technology of ChinaHuzhou 313001China

Sequence regulation provides an effective approach to controlling the properties of polymer ***,this approach remains an open question in the field of dynamic polymers,which emerge as more and more important new generation ***,we systematically investigate the effect of sequence control of dynamic covalent units in tuning the properties of *** sequence-controlled poly(oxime-urethanes)are *** dynamic oxime-urethane groups are relatively dispersed(SCP-1)or concentrated(SCP-2)distributed in their molecular *** sequence control strategy provides an efficient way to decouple the mechanical and self-healing performance of polymers,which is one of the most pressing challenges in the *** relatively dispersed oxime-urethane groups in SCP-1 not only facilitate the reorganization of the dynamic covalent bonds but also increase the probability of the reformation of hydrogen *** reversible dissociation/reassociation of dynamic bonds is conducive to dissipating energy to enhance mechanical performance and promote self-healing *** a result,SCP-1 exhibits much faster self-healing than SCP-2,and its tensile strength is nearly twice that of *** addition,energy dissipation capacity and degradation behavior also show significant sequence ***,this work reveals a new molecular structure-property relationship and provides a powerful strategy to construct high-performance polymers.

关键词： sequence control dynamic polymer poly(oxime-urethane) strength polyurethane

Multi-wavelength plasmonic optoelectronic memristor for reconfigurable logic operations and mixed-color pattern recognition

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Science China(Information Sciences) 2025年第2期68卷 5-14页

作者： Jiaqi HAN Zhuangzhuang LI Tao ZENG Xuanyu SHAN Riya SU Ya LIN Zhongqiang WANG Xiaoning ZHAO Shencheng FU Haiyang XU Yichun LIU Key Laboratory for UV Light-Emitting materials and Technology (Northeast Normal University) Ministry of Education department of materials Science and engineering National University of Singapore

Optoelectronic memristors have emerged as promising hardware platforms for highly efficient image perception owing to their low crosstalk, fast response, and low power consumption. However, the development of optoelectronic memristors with multi-wavelength recognition capabilities remains constrained by the limitations of their inherent bandgap. In this work, a multi-wavelength-modulated optoelectronic memristor that operates based on the localized surface plasmon resonance effect is developed using silver（Ag）-titanium dioxide（TiO2）/polymethyl methacrylate（PMMA） nanocomposites. The SET voltage can be gradually reduced by modulating the optical wavelength of visible irradiation. On this basis, reconfigurable IMP and False logic operations have been implemented in the memristive logic circuit. The neuromorphic visual preprocessing and recognition function for mixed-color patterns is demonstrated based on wavelength-dependent resistive switching behaviors. The proposed optoelectronic memristor enables high-density storage and in-memory computing.

关键词： optoelectronic memristor localized surface plasmon resonance multi-wavelength resistive switching color pattern recognition

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Selenate-based heterojunction with cobalt-nickel paired site for electrocatalytic oxidation of 5-hydroxymethylfurfural coupling water splitting to produce hydrogen

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Journal of Energy Chemistry 2025年第2期101卷 156-162页

作者： Zhengru Yang Jia Hui Wangxi Fan Pengcheng Liu Chunyong Zhang Shuang Dong Zhou Yang department of Chemistry and Chemical engineering & Jiangsu Key Laboratory of Clean Energy Storage and Conversion Jiangsu University of Technology engineering Technology and materials Research Center China Academy of Transportation Sciences School of Chemical engineering and materials Changzhou Institute of Technology

It is very appealing that 5-hydroxymethylfurfural（HMF） is electrocatalytical oxidized as 2,5-furandicarboxylic acid（FDCA） linking to non-classical cathodic hydrogen（H2） ***,the electrocatalysts for electrocatalytic HMF oxidative reaction（e-HMFOR） have been facing low Faradaic efficiency（FE） and high water splitting ***,we propose a strategy of the NiSeO3@（CoSeO3）4heterojunction by constructing a Co-Ni paired site,where the Co site is in charge of adsorbing for HMF while the electrons are transferred to the Ni site,thus giving the NiSeO3@（CoSeO3）4heterojunction superior electrocata lytic performances for e-HMFOR and water *** optimizing conditions,the NiSeO3@（CoSeO3）4heterojunction has high conversion of 99.7%,high selectivity of 99.9%,and high FE of 98.4% at 1.3 V,as well as low cell voltage of 1.31 V at 10 mA cm-2in 1 M KOH+0.1 M *** study offers a potential insight for e-HMFOR to high value-added FDCA coupling water splitting to produce H2in an economical manner.

关键词： Co-Ni paired site e-HMFOR FDCA Heterojunction Hydrogen evolution

“One stone, two birds”: Salt template enabling porosity engineering and single metal atom coordinating toward high-performance zinc-ion capacitors

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Journal of Energy Chemistry 2025年第1期100卷 637-645页

作者： Chunliu Zhu Huanyu Liang Ping Li Chenglong Qiu Jingyi Wu Jingwei Chen Weiqian Tian Yue Zhu Zhi Li Huanlei Wang School of materials Science and engineering Ocean University of ChinaQingdao 266100ShandongChina department of Chemical and materials engineering University of AlbertaAlberta T6G 2V4EdmontonCanada

Zinc-ion hybrid capacitors (ZIHCs) have received increasing attention as energy storage devices owing to their low cost,high safety,and environmental ***,their progress has been hampered by low energy and power density,as well as unsatisfactory long-cycle stability,mainly due to the lack of suitable electrode *** this context,we have developed manganese single atoms implanted in nitrogen-doped porous carbon nanosheets (MnSAs/NCNs) using a metal salt template method as cathodes for *** metal salt serves a dual purpose in the synthesis process:It facilitates the uniform dispersion of Mn atoms within the carbon matrix and acts as an activating agent to create the porous *** applied in ZIHCs,the MnSAs/NCNs electrode demonstrates exceptional performance,including a high capacity of 203 m Ah g^(-1),an energy density of 138 Wh kg^(-1)at 68 W kg^(-1),and excellent cycle stability with 91%retention over 10,000 *** calculations indicate that the introduced Mn atoms modulate the local charge distribution of carbon materials,thereby improving the electrochemical *** work demonstrates the significant potential of carbon materials with metal atoms in zinc-ion hybrid capacitors,not only in enhancing electrochemical performance but also in providing new insights and methods for developing high-performance energy storage devices.

关键词： Zinc ion hybrid capacitors Cathodes Carbon materials Heteroatoms Single atoms

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Tailoring BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3-δ electrolyte through strategic Cu doping for low temperature proton conducting fuel cells:Envisioned theoretically and experimentally

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Journal of Energy Chemistry 2025年第2期101卷 692-701页

作者： Zaheer Ud Din Babar Muhammad Bilal Hanif Yan'an Li Wan-Ting Wang Hanchen Tian Cheng-Xin Li State Key Laboratory for Mechanical Behavior of materials School of Materials Science and Engineering Xi'an Jiaotong University department of Inorganic Chemistry Faculty of Natural Sciences Comenius University Bratislava

This study addresses the challenge of high sintering temperatures in proton-conducting fuel cells（PCFCs）with BaCeO3-doped *** demonstrate that 1 mol% copper（Cu） doping at the B-site of BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3-δ（BCZDYb） improves sintering behavior,enabling densification at1400℃.However,Cu doping disrupts stoichiometry,creating barium vacancies and reducing protonaccepting cations,affecting overall *** mechanism is confirmed through density functional theory（DFT） calculations and various experimental techniques,including crystal structure analysis using X-ray diffraction（XRD） and morphology and elemental analysis via field emission scanning electron microscopy（FESEM） and energy-dispersive X-ray spectroscopy（EDS）.Electrochemical measurements are performed using the electrochemical impedance spectroscopy（EIS）.The ionic conductivity of1 mol% Cu-doped BCZDYb（BCZDYb-1） is 1.49×10-2S cm-1at 650℃,which is～3.58 times higher than that of BCZDYb sintered at 1200℃.The BCZDYb-1 exhibits ～16 times higher grain boundary conductivity when sintered at 1400℃,compared to undoped *** single cell employing BCZDYb-1 as the electrolyte achieved a power density of ～606 mW cm-2at 550℃.These results indicate that a controlled amount of Cu doping can enhance densification while maintaining high ionic co nductivity,making it suitable for practical applications in PCFCs operating at lower temperatures.

关键词： BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3−δ (BCZDYb) Cu-doping Densification Electrical conductivity Proton conducting fuel cells (PCFCs) Sintering

Multiple dynamic bonds enable high mechanical strength and efficient room-temperature self-healable polyurethane for triboelectric nanogenerators

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Science China Chemistry 2025年

作者： Wenwen Zhang Huixia Xuan Xiaofei Xu Jiaming Lou Qingbao Guan Zhengwei You State Key Laboratory for Modification of Chemical Fibers and Polymer materials Institute of Functional Materials College of Materials Science and Engineering Shanghai Key Laboratory of Lightweight Composite Shanghai Engineering Research Center of Nano-Biomaterials and Regenerative Medicine Donghua University

For room temperature self-healing triboelectric nanogenerators（TENGs）, the inherent contradiction between mechanical strength and self-healing properties was an urgent problem to be solved. Based on the phenol-carbamate bond, this paper proposed a strategy to design a new molecular structure and coordinate the triple dynamic bonds, which provided a feasible strategy to solve this contradiction. With polytetramethylene ether glycol（M_n= 1,000） as the soft segment in the main chain of polyurethane（PU）, meanwhile methylene diphenyl diisocyanate and 4,4′-dihydroxybiphenyl（BP） as the hard segment and chain extension agent, respectively, the combination of tetrad benzene ring endowed the resultant 4BP-PU with π-π interaction. The effective reversible dissociation and association with hydrogen bond not only bestowed 4BP-PU with high mechanical strength（16.14 MPa）, but also promoted high self-healing efficiency（94.8%） at room temperature. 4BP-PU was selected as the elastic substrate between polydimethylsiloxane and copper sheet to prepare a self-healing TENG to collect energy from natural ***, the rational molecular structure design provided new ideas for developing self-healing materials and fabricating energy harvest electronics.

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Coating colloidal particles with a well-defined polymer layer by surface-initiated photoinduced polymerization-induced self-assembly and the subsequent seeded polymerization

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Chinese Chemical Letters 2025年第2期36卷 213-217页

作者： Bing Niu Honggao Huang Liwei Luo Li Zhang Jianbo Tan department of Polymeric materials and engineering School of Materials and EnergyGuangdong University of Technology Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter

Core-shell colloidal particles with a polymer layer have broad applications in different ***,we developed a two-step method combining aqueous surface-initiated photoinduced polymerization-induced self-assembly and photoinduced seeded reversible addition-fragmentation chain transfer (RAFT) polymerization to prepare a diverse set of core-shell colloidal particles with a well-defined polymer *** compositions,structures,and thicknesses of polymer layers could be conveniently regulated by using different types of monomers and feed[monomer]/[chain transfer agent]ratios during seeded RAFT polymerization.

关键词： Core-shell colloidal particles Photoinduced polymerization-induced self-assembly RAFT polymerization Seeded polymerization Surface-initiated polymerization

High-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng Bai Yi Li Yabo Xie Qiancheng Chen Xin Zhang Jian-Rong Li Beijing Key Laboratory for Green Catalysis and Separation and department of Chemical engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks High-throughput screening Machine learning Explainable model CO_(2)cycloaddition

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