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electronic interactions between neighboring functionalized guest Sb single atoms and Pt clusters enhance CO tolerance

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Journal of Energy Chemistry 2025年第2期101卷 733-743页

作者： Wenkang Miao Ronghui Hao Lu Gan Wanyin Xu Zihan Wang Wenxin Lin Heguang Liu Yinchun Lyu Qianqian Li Jinyang Xi Anmin Nie Jinsong Wu Hongtao Wang materials Genome Institute Shanghai University School of materials Science and Engineering Zhejiang Sci-Tech University School of materials Science and Engineering Xi'an University of Technology center for High Pressure Science State Key Laboratory of Metastable Materials Science and Technology Yanshan University Nanostructure Research center Wuhan University of Technology center for X-mechanics Zhejiang University

Platinum-based（Pt） catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide（CO） *** this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity,selectivity,and durability remains a major ***,we propose a strategy to enhance the CO tolerance of Pt clusters（Pt_n） by introducing neighboring functionalized guest single atoms（such as Fe,Co,Ni,Cu,Sb,and Bi）.Among them,antimony（Sb） single atoms（SAs） exhibit significant performance enhancement,achieving 99% CO selectivity and 33.6% CO2conversion at 450℃,Experimental results and density functional theory（DFT） calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters,leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized guest single *** redistribution of 5d electrons weaken both the σ donation and π backdonation interactions,resulting in a weakened bond strength with CO and enhancing catalyst activity and *** situ environmental transmission electron microscopy（ETEM） further demonstrates the exception thermal stability of the catalyst,even under H2at 700℃.Notably,the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts,including Co/CeO2,Ni/CeO2,Pt/Al2O3,and Pt/*** finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts,making their broader applications in various industrial catalysts.

关键词： CO tolerance electronic effect Functionalized guest single atoms In-situ TEM Pt cluster

Electro-functionalized 2D nitrogen-carbon nanosheets decorated with symbiotic cobalt single-atoms/clusters

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Journal of Energy Chemistry 2025年第2期101卷 385-391页

作者： Xinyan Zhou Sifan Qiao Zhenzhen Zhao Meiqi Liu Kexin Song Fuxi Liu Nailin Yue Xiujuan Li Meng Zou Wei Zhang Key Laboratory of Automobile materials MOE and School of Materials Science & Engineering and Electron Microscopy Center and International Center of Future Science and Jilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy Materials Jilin University Key Laboratory of Bionic Engineering Ministry of Education Jilin University

Two-dimensional（2D） materials loaded with single atoms and clusters are being set at the forefront of catalysis due to their distinctive geometric and electronic ***,the usually-complicated synthesis procedures impede in-depth clarification of their catalytic *** this end,herein we developed an efficient one-step dimension-reduction carbonization strategy,with which we successfully architected a highly-efficient catalyst for oxygen reduction reaction（ORR）,featured with symbiotic cobalt single atoms and clusters decorated in two-dimensional（2D） ultra-thin（3.5 nm thickness）nitrogen-carbon *** synergistic effects of the two components afford excellent oxygen reduction activity in alkaline media(E1/2=0.823 V ***) and thereof a high power density(146.61 mW cm-2) in an assembled Zn-air *** revealed by theoretical calculations,the cobalt clusters can regulate electrons surrounding those individual atoms and affect the adsorption of intermediate *** a consequence,the derived active sites of single cobalt atoms lead to a significant improvement of the ORR ***,our work may fuel interests to delicate architectu re of single atoms and clusters coexisting 2D support toward optimal electrocatalytic performance.

关键词： Carbon-Nitrogen Nanosheets Oxygen reduction reaction Single atoms and clusters Two-dimensional

Improving the reliability of classical molecular dynamics simulations in battery electrolyte design

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Journal of Energy Chemistry 2025年第2期101卷 34-41页

作者： Xin He Yujie Zhang Haomiao Li Min Zhou Wei Wang Ruxing Wang Kai Jiang Kangli Wang State Key Laboratory of Advanced Electromagnetic Technology School of Electrical and Electronic Engineering Huazhong University of Science and Technology State Key Laboratory of materials Processing and Die & Mould Technology College of Materials Science and Engineering Huazhong University of Science and Technology Hubei Collaborative Innovation center for High-efficiency Utilization of Solar Energy Hubei University of Technology

Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD) using semi-empirical force fields has become an essential tool for simulating solvation ***,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental *** some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been *** CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization *** empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization *** on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile *** experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation *** work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.

关键词： Classical molecular dynamics Electrolyte Simulations Solvation structure

Carbon Dots-Modified Hollow Mesoporous Photonic Crystal materials for Sensitivityand Selectivity-Enhanced Sensing of Chloroform Vapor

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Nano-Micro Letters 2025年第4期17卷 381-398页

作者： Junchen Liu Ji Liu Zhipeng Li Liupeng Zhao Tianshuang Wang Xu Yan Fangmeng Liu Xiaomin Li Qin Li Peng Sun Geyu Lu Dongyuan Zhao State Laboratory On Integrated Optoelectronics College of Electronic Science and EngineeringJilin UniversityChangchun 130012People’s Republic of China Department of Chemistry and Laboratory of Advanced materials Shanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsState Key Laboratory of Molecular Engineering of PolymersCollaborative Innovation Center of Chemistry for Energy Materials(2011-iChEM)College of Chemistry and MaterialsFudan UniversityShanghaiPeople’s Republic of China School of Engineering and Built Environment Griffith UniversityNathanQLD 4111Australia

Chloroform and other volatile organic pollutants have garnered widespread attention from the public and researchers,because of their potential harm to the respiratory system,nervous system,skin,and ***,research on chloroform vapor sensing is still in its early stages,primarily due to the lack of specific recognition *** we report a mesoporous photonic crystal sensor incorporating carbon dots-based nanoreceptor(HMSS@CDs-PCs)for enhanced chloroform *** colloidal PC packed with hollow mesoporous silica spheres provides an interconnected ordered macro-meso-hierarchical porous structure,ideal for rapid gas sensing utilizing the photonic bandgap shift as the readout *** as-synthesized CDs with pyridinic-N-oxide functional groups adsorbed in the hollow mesoporous silica spheres are found to not only serve as the chloroform adsorption sites,but also a molecular glue that prevents crack formation in the colloidal *** sensitivity of HMSS@CDs-PCs sensor is 0.79 nm ppm^(-1)and an impressively low limit of detection is 3.22 ppm,which are the best reported values in fast-response chloroform vapor sensor without multi-signal *** positive response time is 7.5 s and the negative response time 9 ***,relatively stable sensing can be maintained within a relative humidity of 20%-85%RH and temperature of 25-55℃.This study demonstrates that HMSS@CDs-PCs sensors have practical application potential in indoor and outdoor chloroform vapor detection.

关键词： Carbon dots Photonic crystal sensors Sensitivity-enhanced sensing Selectivity-enhanced sensing Chloroform vapor sensing

A surface engineering strategy for the stabilization of zinc metal anodes with montmorillonite layers toward long-life rechargeable aqueous zinc ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 94-105页

作者： Wenbo Wang Ruifeng Xu Xu Zhang Peiyu Wang Bao Yang Bingjun Yang Juan Yang Kailimai Su Pengjun Ma Yanan Deng Xianfeng Fan Wanjun Chen Key Laboratory for electronic materials College of Electrical EngineeringNorthwest Minzu UniversityLanzhou 730000GansuChina Resource Chemistry and Energy materials Research center State Key Laboratory of Solid LubricationLanzhou Institute of Chemical PhysicsChinese Academy of SciencesUniversity of Chinese Academy of SciencesLanzhou 730000GansuChina Institute for materials and Processes School of EngineeringUniversity of EdinburghMayfield RoadEdinburgh EH93JLUK

Rechargeable aqueous zinc-ion batteries(AZIBs)exhibit appreciable potential in the domain of electrochemical energy ***,there are serious challenges for AZIBs,for instance zinc dendrite growth,hydrogen evolution reaction(HER),and corrosion side ***,we propose a surface engineering modification strategy for coating the montmorillonite(MMT)layer onto the surface of the Zn anode to tackle these issues,thereby achieving high cycling stability for rechargeable *** results reveal that the MMT layer on the surface of the Zn anode is able to provide ordered zincophilic channels for zinc ions migration,facilitating the reaction kinetics of zinc *** functional theory(DFT)calculations and water contact angle(CA)tests prove that MMT@Zn anode exhibits superior adsorption capacity for Zn^(2+)and better hydrophobicity than the bare Zn anode,thereby achieving excellent cycling ***,the MMT@Zn||MMT@Zn symmetric cell holds the stable cycling over 5600 h at 0.5 mA cm^(-2)and 0.125 m A h cm^(-2),even exceeding 1800 h long cycling under harsh conditions of 5 m A cm^(-2)and 1.25 m A h cm^(-2).The MMT@Zn||V_(2)O_(5)full cell reaches over 3000 cycles at 2 A g^(-1)with excellent rate ***,this surface engineering modification strategy for enhancing the electrochemical performance of AZIBs represents a promising application.

关键词： Surface engineering strategy Montmorillonite layer Protection mechanism of Zn anode Cycling stability Aqueous zincionbatteries

New poly-types of LPSO structures in a non-equilibrium Mg_(97)Zn_(1)Y_(1.6)Ca_(0.4)alloy

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China Foundry 2025年第1期22卷 83-89页

作者： Qian-qian Jin Zi-hui Tang Wen-long Xiao Xiu-yu Qu Xu-hao Han Lin Mei Xiao-hong Shao Xiu-liang Ma School of Biological and Chemical Engineering Guangxi University of Science and TechnologyLiuzhou 545006GuangxiChina center for the Structure of Advanced Matter School of Electronic EngineeringGuangxi University of Science and TechnologyLiuzhou 545006GuangxiChina Shenyang National Laboratory for materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China Bay Area center for Electron Microscopy Songshan Lake Materials LaboratoryDongguan 523808GuangdongChina

In this study,a comprehensive analysis of microstructural features,morphology,crystal structures,and interface structures of long-period stacking ordered(LPSO)structures in a non-equilibrium Mg_(97)Zn_(1)Y_(16)Ca_(0.4)alloy cast in a steel mold was carried *** addition of Ca element plays an important role in the refinement of LPSO *** result reveals new poly-types including 20H F2F2F4,60R(F2F3F3)_(3),and 66H F2F3F3F2(F6)_(4)featuring a 6-Mg structure,alongside the prevalent 18R and 14H LPSO *** incoherent interface between 20H and the Mg matrix is split into two dislocation arrays,leading to the formation of a segment of 60R_(1).Moreover,the superstructure 116L,designated as(F2)_(18)F4,is formed through the ordered distribution of F4 stacking faults in 18R.

关键词： LPSO structures crystal structure Mg alloys heterogeneous interface

Influence of introducing Zr,Ti,Nb and Ce elements on externally solidified crystals and mechanical properties of high-pressure die-casting Al–Si alloy

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International Journal of Minerals,Metallurgy and materials 2025年第1期32卷 147-153页

作者： Junjie Li Wenbo Yu Zhenyu Sun Weichen Zheng Liangwei Zhang Yanling Xue Wenning Liu Shoumei Xiong center of materials Science and Engineering School of Mechanical and Electronic Control EngineeringBeijing Jiaotong UniversityBeijing 100044China Traffic&Transportation Engineering Central South UniversityChangsha 410075China Shanghai Synchrotron Radiation Facility Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201204China School of materials Science and Engineering Tsinghua UniversityBeijing 100084China

High pressure die casting(HPDC)AlSi10Mn Mg alloy castings are widely used in the automobile *** can optimize the mechanical properties of castings through heat treatment,while the release of thermal stress arouses the deformation of large integrated ***,the development of non-heat treatment Al alloys is becoming the hot *** addition,HPDC contains externally solidified crystals(ESCs),which are detrimental to the mechanical properties of *** achieve high strength and toughness of non-heat treatment die-casting Al-Si alloy,we used AlSi9Mn alloy as matrix with the introduction of Zr,Ti,Nb,and *** influences on ESCs and mechanical properties were systematically investigated through three-dimensional reconstruction and thermodynamic *** results reveal that the addition of Ti increased ESCs'size and porosity,while the introduction of Nb refined ESCs and decreased ***,large-sized Al_3(Zr,Ti)phases formed and degraded the mechanical *** introduction of Ce resulted in the poisoning effect and reduced mechanical properties.

关键词： aluminium alloy high-pressure die-casting externally solidified crystals non-heat treatment

All-optical neuromorphic devices: materials, working mechanism,and applications

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Science China Chemistry 2025年

作者： Song Wang Hao Chen Hui Huang College of materials Science and Opto-electronic Technology Center of Materials Science and Optoelectronics Engineering CAS Center for Excellence in Topological Quantum Computation CAS Key Laboratory of Vacuum Physics University of Chinese Academy of Sciences College of Chemistry and Molecular Engineering Peking University

Traditional von Neumann computing, with physical separation of memory and processing units, cannot satisfy the development of artificial intelligence and cloud computing. Neuromorphic computing, inspired by the human brain, has drawn much ***-optical neuromorphic (AON) devices employ optical signals as information carriers and leverage the neuromorphic functions to implement fast operation speed, low energy consumption, and high bandwidth of neuromorphic computing. Here, we discuss the recent progress in AON devices, including materials, device performance, working mechanisms, and applications. Moreover,the advantages and limitations of AON are presented and discussed. Finally, the perspective of AON devices points out the future research direction of neuromorphic computing.

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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