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Chinese Chemical Letters 2025年第2期36卷 557-563页

作者： Xinghong Cai Qiang Yang Yao Tong Lanyin Liu Wutang Zhang Sam Zhang Min Wang Chongqing Key Laboratory for advanced materials and Technologies of Clean Energies School of Materials and EnergySouthwest University BatteroTech Co. Ltd. School of Astronautics Harbin Institute of Technology Zhengzhou research institute Harbin Institute of Technology

We propose and investigate a novel stable two-dimensional（2D） AlO2with anomalous stoichiometric ratios based on first-principles calculation. 2D AlO2has metallic properties. It possesses the rare in-plane and out-of-plane negative Poisson's ratio（NPR） phenomenon, originating from its special sawtooth-like structure. The absolute value of the NPR decreases as the number of layers increases. The adsorption of volatile organic compounds（VOCs） including CH2O, C2H3Cl and C6H6by AlO2exhibit small adsorption distance, large adsorption energy, large charge transfer and significant density of states（DOS） changes,indicating the presence of strong interactions. The desorption time of each gas molecule on the AlO2surface is also evaluated, and the results further suggest that the desorption of VOCs can be controlled by changing the temperature to achieve the recycling of AlO2. These interesting properties make 2D AlO2a promising material for electronic, mechanical and sensing applications for VOCs.

关键词： AlO2 First-principles calculations Negative Poisson's ratio Two-dimensional material VOCs

Emerging trends in the selective production of value-added aromatics

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Science China Chemistry 2025年第1期68卷 15-20页

作者： Yuchao Wu Houliang Dai Weisheng Yang Yaxing Li Lichen Liu Petrochemical research institute Company Limited China National Petroleum CorporationBeijing 102206China Engineering research Center of advanced Rare Earth materials Department of ChemistryTsinghua UniversityBeijing 100084China

1 Introduction Aromatics(mainly benzene,toluene,and xylenes,BTX)are essential intermediates in the chemical *** are employed in the synthesis of a broad spectrum of chemicals and materials,e.g.,various polymers,plastics,resins,solvents,dyes,pharmaceuticals^([1]).The manufacturing pathway of BTX mainly includes petroleum reforming of naphtha,coal-to-aromatics,methanol-to-aromatics^([2]).

关键词： reforming methanol resins

Improved oxygen electrocatalysis at Fe N4 and Co N4 sites via construction of axial coordination

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Chinese Chemical Letters 2025年第2期36卷 482-487页

作者： Ze Zhang Lei Yang Jin-Ru Liu Hao Hu Jian-Li Mi Chao Su Bei-Bei Xiao Zhi-Min Ao School of Energy and Power Engineering Jiangsu University of Science and Technology institute for Computation in Molecular and materials Science School of Chemistry and Chemical Engineering Nanjing University of Science and Technology institute for advanced materials School of Materials Science and Engineering Jiangsu University advanced Interdisciplinary institute of Environment and Ecology Beijing Normal University

The quest for efficient and durable catalysts using abundant resources has garnered significant interest in the field of bifunctional oxygen *** this contribution,we have designed a FeN4or CoN4embedded graphene-based bilayer as active layer and TMC3or TMN3doped graphene as supporting layer,named as FeN4/TMC3or FeN4/TMN3and CoN4/TMC3or CoN4/TMN3,wherein TM strands for transition *** on density functional theory calculations,our results demonstrate that the interaction formed between dual metal atoms in the bilayer interspace leads to the coordination environment altered from flat four-coordination to spatial five-coordination,further stabilizing the bilayer structure and impairing its affinity toward the O-containing *** to thermodynamic analysis,the bilayers of CoN4/CoN3,FeN4/FeC3,FeN4/CoC3,FeN4/NiC3,FeN4/ZnC3,FeN4/FeN3,FeN4/CrN3and FeN4/ZnN3are attractively promising for bifunctional oxygen electrocatalysis due to the small overpotential differenceΔη between oxygen reduction and oxygen evolution that are less than 1 *** functional theory calculations combined with machine learning analysis directly identify the key role played by the interbinding formed between bilayers,that boosts catalytic activity,which establishes a predictable framework for a fast screen for graphene-based bilayer vertical *** work opens up a new path for designing the efficient electrocatalysts via modification of coordination environment.

关键词： Density functional theory Machine learning Oxygen electrocatalysis Thermodynamic analysis

A low-cost wide bandgap polymer based on carboxylate substituted thiazole enables efficient organic solar cells with remarkable batch-to-batch reproducibility

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Science China Chemistry 2025年第2期68卷 733-744页

作者： Xiaodong Zhu Yuchen Lei Jianhong Gao Yanjun He Jinsicheng Liu Qian Guo Xiang Gao Liwei Xiong Xunchang Wang Renqiang Yang Zhitian Liu Hubei Engineering Technology research Center of Optoelectronic and New Energy materials Hubei Key Laboratory of Plasma Chemistry and Advanced MaterialsSchool of Materials Science and EngineeringWuhan Institute of TechnologyWuhan 430205China Key Laboratory of Optoelectronic Chemical materials and Devices(Ministry of Education) School of Optoelectronic Materials&TechnologyJianghan UniversityWuhan 430056China

Constructing the low-cost,high-efficiency,and good batch-to-batch reproducibility polymer donor is vitally important for the application of organic solar ***,we develop a structurally simple carboxylate-substituted thiazole as an electronwithdrawing building block to construct a low-cost polymer,PBTTzE,containing a facilely prepared chlorinated benzo[1,2-b:4,5-b′]dithiophene(BDTCl)donor *** from synergistic electron deficient effects of chlorination and ester group and C=N,as well as the noncovalent interaction of S…O and S…N,PBTTzE exhibits a deep HOMO energy level(−5.59 eV),and a planar skeleton *** combined with the IT-4F acceptor,the polymer(54 kDa)demonstrated a champion PCE of 15.87%,which is the highest value in the IT-4F-based binary devices to ***,PBTTzE exhibits excellent batch-tobatch reproducibility due to its very similar PCEs within a range of 43–76 *** addition,an alloyed state and complementary absorption can be formed between PM6 and ***,in a ternary device with PBTTzE added to the PM6:BTP-eC9 blend,a top PCE of 18.76%is achieved due to the suppressed energy loss,prolonged exciton diffusion distance,and improved charge *** work demonstrates that the carboxylate-substituted thiazole is a highly promising acceptor unit for constructing low-cost and high-performance polymers.

关键词： carboxylate substituted thiazole polymer donor low-cost batch-to-batch reproducibility organic solar cells

Multi boron-doping effects in hard carbon toward enhanced sodium ion storage

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Journal of Energy Chemistry 2025年第1期100卷 730-738页

作者： Peng Zheng Wang Zhou Ying Mo Biao Zheng Miaomiao Han Qin Zhong Wenwen Yang Peng Gao Lezhi Yang Jilei Liu College of materials Science and Engineering Hunan Joint International Laboratory of Advanced Materials and Technology for Clean EnergyHunan Province Key Laboratory for Advanced Carbon Materials and Applied TechnologyHunan UniversityChangsha 410082HunanChina Greater Bay Area institute for Innovation Hunan UniversityGuangzhou 511300GuangdongChina Changsha research institute of Mining&Metallurgy Co. LTD.Changsha 410017HunanChina

Hard carbon (HC) has been considered as promising anode material for sodium-ion batteries (SIBs).The optimization of hard carbon’s microstructure and solid electrolyte interface (SEI) property are demonstrated effective in enhancing the Na+storage capability,however,a one-step regulation strategy to achieve simultaneous multi-scale structures optimization is highly ***,we have systematically investigated the effects of boron doping on hard carbon’s microstructure and interface chemistry.A variety of structure characterizations show that appropriate amount of boron doping can increase the size of closed pores via rearrangement of carbon layers with improved graphitization degree,which provides more Na+storage ***-situ Fourier transform infrared spectroscopy/electrochemical impedance spectroscopy (FTIR/EIS) and X-ray photoelectron spectroscopy (XPS) analysis demonstrate the presence of more BC3and less B–C–O structures that result in enhanced ion diffusion kinetics and the formation of inorganic rich and robust SEI,which leads to facilitated charge transfer and excellent rate *** a result,the hard carbon anode with optimized boron doping content exhibits enhanced rate and cycling *** general,this work unravels the critical role of boron doping in optimizing the pore structure,interface chemistry and diffusion kinetics of hard carbon,which enables rational design of sodium-ion battery anode with enhanced Na+storage performance.

关键词： Hard carbon Sodium-ion batteries Boron doping Pore structure Electrode/electrolyte interphases

Platinum modification of metallic cobalt defect sites for efficient electrocatalytic oxidation of 5-hydroxymethylfurfural

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Journal of Energy Chemistry 2025年第2期101卷 463-473页

作者： Haoyu Zhan Baixue Cheng Yankun Lu Danning Xing Xingshuai Lv Huining Huang Thomas Frauenheim Tao Wang Peng Zhou State Key Laboratory of Bio-fibers and Eco-textiles College of Materials Science and Engineering Collaborative Innovation Center of Shandong Marine Biobased Fibers and Ecological Textiles Institute of Marine Biobased Materials Qingdao University Shandong institute of advanced Technology College of Chemistry and Chemical Engineering Ocean University of China Tianjin Key Laboratory of advanced Functional Porous materials Institute for New Energy Materials & Low-Carbon Technologies School of Materials Science and EngineeringTianjin University of Technology School of Science Constructor University Beijing Computational Science research Center College of Chemistry and Molecular Engineering Qingdao University of Science and Technology

Co3O4possesses both direct and indirect oxidation effects and is considered as a promising catalyst for the oxidation of 5-hydroxymethylfurfural（HMF）.However,the enrichment and activation effects of Co3O4on OH-and HMF are weak,which limits its further *** defect engineering can regulate the electronic structure,optimize the adsorption of intermediates,and improve the catalytic activity by breaking the symmetry of the material,which is rarely involved in the upgrading of *** this work,we prepare Co3O4with metal defects and load the precious metal platinum at the defect sites（PtVco）.The results of in-situ characterizatio ns,electrochemical measurements,and theoretical calculations indicate that the reduction of Co-Co coordination number and the formation of Pt-Co bond induce the decrease of electron filling in the antibonding orbitals of Co *** resulting upward shift of the d-band center of Co combined with the characteristic adsorption of Pt species synergically enhances the enrichment and activation of organic molecules and OH species,thus exhibiting excellent HMF oxidation activity(including a lower onset potential（1.14 V） and 19 times higher current density than pure Co3O4at 1.35 V).In summary,this work explores the adsorption enhancement mechanism of metal defect sites modified by precious metal in detail,provides a new option for improving the HMF oxidation activity of cobalt-based materials,broadens the application field of metal defect based materials,and gives an innovative guidance for the functional utilization of metal defect sites in biomass conversion.

关键词： Adsorption enhancement Biomass upgrading Coordination environment Electrocatalysis Metallic defect

Unveiling solid-solid contact states in all-solid-state lithium batteries:An electrochemical impedance spectroscopy viewpoint

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Journal of Energy Chemistry 2025年第2期101卷 16-22页

作者： Jin-Liang Li Liang Shen Zi-Ning Cheng Jun-Dong Zhang Ling-Xuan Li Yu-Tong Zhang Yan-Bin Gao Chunli Guo Xiang Chen Chen-Zi Zhao Rui Zhang Qiang Zhang Tsinghua Center for Green Chemical Engineering Electrification Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical Engineering Tsinghua University College of materials Science and Engineering Taiyuan University of Technology advanced research institute of Multidisciplinary Science School of Materials Science and Engineering Beijing Institute of Technology Beijing Huairou Laboratory institute for Carbon Neutrality Tsinghua University Shanxi research institute for Clean Energy Tsinghua University

All-solid-state lithium batteries（ASSLBs） are strongly considered as the next-generation energy storage devices for their high energy density and intrinsic *** solid-solid contact between lithium metal and solid electrolyte plays a vital role in the performance of working ASSLBs,which is challenging to investigate quantitatively by experimental *** work proposed a quantitative model based on the finite element method for electrochemical impedance spectroscopy simulation of different solid-solid contact states in *** the assistance of an equivalent circuit model and distribution of relaxation times,it is discovered that as the number of voids and the sharpness of cracks increase,the contact resistance Rcgrows and ultimately dominates the battery *** accurate fitting,inverse proportional relations between contact resistance Rcand（1-porosity） as well as crack angle was *** contribution affords a fresh insight into clarifying solid-solid contact states in ASSLBs.

关键词： All-solid-state lithium batteries Distribution of relaxation times Electrochemical impedance spectroscopy Equivalent circuit model Finite element method Solid-solid contacts

Efficient propane dehydrogenation catalyzed by Ru nanoparticles anchored on a porous nitrogen-doped carbon matrix

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Chinese Chemical Letters 2025年第2期36卷 230-233页

作者： Tianyi Yang Fangxi Su Dehuan Shi Shenghong Zhong Yalin Guo Zhaohui Liu Jianfeng Huang State Key Laboratory of Coal Mine Disaster Dynamics and Control Institute of Advanced Interdisciplinary StudiesSchool of Chemistry and Chemical EngineeringChongqing University Key Laboratory of advanced materials Technologies International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials TechnologiesCollege of Materials Science and EngineeringFuzhou University

Propane dehydrogenation （PDH） is a vital industrial process for producing propene,utilizing primarily Cr-based or Pt-based *** catalysts often suffer from challenges such as the toxicity of Cr,the high costs of noble metals like Pt,and deactivation issues due to sintering or coke formation at elevated *** introduce an exceptional Ru-based catalyst,Ru nanoparticles anchored on a nitrogendoped carbon matrix （Ru@NC）,which achieves a propane conversion rate of 32.2%and a propene selectivity of 93.1%at 550°C,with minimal coke deposition and a low deactivation rate of 0.0065 *** using techniques like TEM and XPS,along with carefully-designed controlled experiments,reveal that the notable performance of Ru@NC stems from the modified electronic state of Ru by nitrogen dopant and the microporous nature of the matrix,positioning it as a top contender among state-of-the-art PDH catalysts.

关键词： Electronic interaction Porous carbon matrix Propane dehydrogenation Ru nanoparticles Ru@NC

Mainchain conformation ordering self-assembly tailored room temperature phosphorescence emission

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Science China Chemistry 2025年第1期68卷 329-336页

作者： Yuzhu Li Yumeng Gao Feng Tian Yu Wang Yuan Yao Shaoliang Lin Xiang Ma Binbin Xu Shanghai Key Laboratory of advanced Polymeric materials Key Laboratory for Ultrafine Materials of Ministry of EducationSchool of Materials Science and EngineeringEast China University of Science and TechnologyShanghai 200237China Key Laboratory for Advance materials and Feringa Noble Prize Scientist Joint research Centre Frontiers Science for Materiobiology and Dynamic ChemistrySchool of Chemistry and Molecular EngineeringEast China University of Science&TechnologyShanghai 200237China Shanghai Synchrotron Radiation Facility Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201204China

Developing organic room-temperature phosphorescence(RTP)materials with a wide range of tunable-emission is significant in expanding the applications of RTP ***,we rationally designed amphiphilic alternating copolymers poly(1,2-bis(4-alkoxyphenyl)ethane-1,2-dione-alt-(ethylene glycol)x)(P(Bz-alt-EGx))that combined the advantage of alternating benzil and EGxskeleton,and tunable mainchain *** a mainchain conformation ordering assembly(COA)process,P(Bz-alt-EGx)self-assembled into well-defined platelets,and such assemblies emitted blue RTP at ca.425 nm due to the ordered folded-chain conformation and confined *** contrast,traditional self-assembly(TA)of P(Bz-alt-EGx)obtained less ordered aggregates,such as asymmetric worms,vesicles,and rod-like *** resultant less ordered aggregates exhibited yellow-green RTP at ca.550 *** wide-tuning RTP emission in solution(between blue and yellow-green,over125 nm)is realized using the P(Bz-alt-EG_(x))alternating copolymers under the treatment of different self-assembly *** study uncovers a new strategy to tailor the RTP emission through different self-assembly pathways and holds great promise for the fabrication of advanced optical materials.

关键词： self-assembly conformation ordering alternating copolymer phosphorescence emission

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