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Adsorption and Vibration of Cl Atoms on Ni Low-index Surfaces

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Chemical Research in Chinese Universities 2006年第4期22卷 488-492页

作者： zhang jing diao zhao-yu wang ze-xin Department of Chemistry Shandong Normal University Jinan 250014 P. R. China

The 5-parameter Morse potential（5-MP） of the interactions between Cl atoms and Ni surfaces was constructed. The adsorption and diffusion of Cl atoms on Ni low index-surfaces were investigated with 5-MP in detail. All the critical characteristics of the system, such as adsorption site, adsorption geometry, binding energy, eigenvalues for vibration, etc. were obtained. The calculated results show that chlorine atoms are likely to be adsorbed on the high symmetry- sites. Cl atoms locate on the four-fold hollow sites of the intact Ni（100） surface, while they tend to occupy threefold sites on the Ni（ 111 ） surface. The four-fold hollow sites are the most stable adsorption sites on the Ni （110） surface for Cl, although the three-fold sites and the long-bridge sites are stable adsorption sites on the Ni（110） surface for the atoms of the first and second periods. For the Cl-Ni surface adsorption system, the surface binding energy of a Cl atom is relevant to the coarse degree of the cluster surface, and the binding energies have an order of Ni （ 111 ）〈 Ni（100）〈Ni（100）.

关键词： Cl-Ni system 5-MP Surface adsorption Surface vibration

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Oxygen vacancies enriched Ir/WOx catalysts for the directly chem-catalytic conversion of cellulose to ethanol

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Tungsten 2025年第1期7卷 88-99页

作者： yu-jing Weng zhao-Ying Ding Ying-Chao Li yuan-Feng Wu yuan-Yang Xu Rui Chen Xiao-Lei zhao Hai-Yong wang Da-Lei zhang yu-Long zhang Henan Key Laboratory of Coal Green Conversion and International Joint Laboratory of Coal Clean Utilization College of Chemistry and Chemical Engineering Henan Polytechnic University Key Laboratory of Renewable Energy Guangzhou Institute of Energy Conversion Chinese Academy of Sciences Liaoning Institute of Energy Technology

Tungsten and its oxides are highly versatile catalysts with unique properties that hold great promise for a wide array of applications,including biological pathways and chemical *** chemo-catalysis of cellulose to ethanol presents a promising avenue for ethanol synthesis with the potential for enhanced efficiency compared to conventional methods,offering a sustainable and carbon-neutral alternative to existing petrochemical and biological ***,Ir/WOxcatalysts enriched with oxygen vacancies were meticulously prepared and demonstrated remarkable catalytic performance in converting cellulose to ethanol directly in the presence of tungstic *** catalyst achieved a high ethanol yield of 66.5%under optimal reaction conditions,approaching the theoretical yield limit of traditional ethanol *** results revealed the presence of oxygen defects,Bronsted/Lewis acidity,and Ir nanoclusters on the catalyst surface,working synergistically to facilitate the cascade catalysis of cellulose hydrolysis,sugar retro-aldol condensation reaction,and C2 intermediate hydrodeoxygenation to *** situ Fourier transform infrared spectrometer analysis confirmed the catalyst's ability to enhance the adsorption and activation of ethylene glycol for ethanol *** manipulating subtle structural features,this study offers a fresh perspective on tungsten group catalyst design and underscores the importance of synergistic effects among catalytic sites for the efficient production of ethanol from cellulose.

关键词： Cellulosic ethanol Chem-catalysis Hydrogenolysis Retro-aldol condensation Tungsten

Merging polymers of intrinsic microporosity and porous carbon-based zinc oxide composites in novel mixed matrix membranes for efficient gas separation

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Green Energy & Environment 2025年第1期10卷 203-213页

作者： Muning Chen Jiemei Zhou jing Ma Weigang Zheng Guanying Dong xin Li Zhihong Tian Yatao zhang jing wang Yong wang School of Chemical Engineering Zhengzhou UniversityZhengzhou450001HenanChina State Key Laboratory of Materials-Oriented Chemical Engineering and College of Chemical Engineering Nanjing Tech UniversityNanjing211816JiangsuChina Singapore Membrane Technology Centre Nanyang Environment and Water Research InstituteNanyang Technological UniversitySingapore637141Singapore Engineering Research Center for Nanomaterials Henan UniversityKaifeng475004HenanChina State Key Laboratory of Coking Coal Resources Green Exploitation Zhengzhou UniversityZhengzhou 450001China School of Energy and Environment Southeast UniversityNanjing210096JiangsuChina

Mixed matrix membranes(MMMs)have demonstrated significant promise in energy-intensive gas separations by amalgamating the unique properties of fillers with the facile processability of ***,achieving a simultaneous enhancement of permeability and selectivity remains a formidable challenge,due to the difficulty of achieving an optimal match between polymers and *** this study,we incorporate a porous carbon-based zinc oxide composite(C@ZnO)into high-permeability polymers of intrinsic microporosity(PIMs)to fabricate *** dipole–dipole interaction between C@ZnO and PIMs ensures their exceptional compatibility,mitigating the formation of non-selective voids in the resulting ***,C@ZnO with abundant interconnected pores can provide additional low-resistance pathways for gas transport in *** a result,the CO_(2) permeability of the optimized C@ZnO/PIM-1 MMMs is elevated to 13,215 barrer,while the CO_(2)/N_(2) and CO_(2)/CH4 selectivity reached 21.5 and 14.4,respectively,substantially surpassing the 2008 Robeson upper ***,molecular simulation results further corroborate that the augmented membrane gas selectivity is attributed to the superior CO_(2) affinity of C@*** summary,we believe that this work not only expands the application of MMMs for gas separation but also heralds a paradigm shift in the application of porous carbon materials.

关键词： Mixed matrix membranes Polymers of intrinsic microporosity CO_(2)separation Porous carbon materials

Dielectric-ion-conductive ZnNb2O6 layer enabling rapid desolvation and diffusion for dendrite-free Zn metal batteries

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Journal of Energy Chemistry 2025年第1期100卷 693-701页

作者： Haifeng Yang Jian wang Panpan zhang Xiaomin Cheng Qinghua Guan jing Dong Bixian Chen Lujie Jia jing zhang Yongzheng zhang yunjian Liu Hongzhen Lin School of Materials Science and Engineering Jiangsu University i-Lab & CAS Key Laboratory of Nanophotonic Materials and Devices Suzhou Institute of Nano-Tech and Nano-Bionics Chinese Academy of Sciences Helmholtz Institute Ulm (HIU) Karlsruhe Institute of Technology (KIT) School of Materials Science and Engineering Xi'an University of Technology State Key Laboratory of Chemical Engineering East China University of Science and Technology

Rechargeable aqueous zinc-metal batteries （AZMBs） are promising candidates for large-scale energy storage systems due to their low cost and high ***,their performance and sustainability are significantly hindered by the sluggish desolvation kinetics at the electrode/electrolyte interface and the corresponding hydrogen evolution reaction where active water molecules tightly participate in the Zn（H2O）62+solvation ***,learnt from self-generated solid electrolyte interphase （SEI） in anodes,the dielectric but ion-conductive zinc niobate nanoparticles artificial layer is constructed on metallic Zn surface （ZNB@Zn）,acting as a rapid desolvation *** zincophilic and dielectric-conductive properties of ZNB layer accelerate interfacial desolvation/diffusion and suppress surface corrosion or dendrite formation,achieving uniform Zn plating/stripping behavior,as confirmed by electronic/optical microscopies and interface spectroscopical measurements together with theoretical ***,the as-prepared ZNB@Zn electrode exhibits excellent cycling stability of over 2000 h and robust reversibility （99.54%） even under high current density and depth of discharge ***,the assembled ZNB@Zn-based full cell displays high capacity-retention rate of 80.21%after 3000 cycles at 5 A g-1and outstanding rate performance up to 10 A *** large-areal pouch cell is stabilized for hundreds of cycles,highlighting the bright prospects of the dielectric but ion-conductive layer in further application of AZMBs.

关键词： Zn metal battery Dielectric artificial layer Rapid ion diffusion Zincophilic diffusion Active water inhibition

Unraveling brain aging through the lens of oral microbiota

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Neural Regeneration Research 2025年第7期20卷 1930-1943页

作者： Qinchao Hu Si wang Weiqi zhang jing Qu Guang-Hui Liu State Key Laboratory of Membrane Biology Institute of ZoologyChinese Academy of SciencesBeijingChina Hospital of Stomatology Guanghua School of StomatologyGuangdong Provincial Key Laboratory of StomatologySun Yat-sen UniversityGuangzhouGuangdong ProvinceChina Advanced Innovation Center for Human Brain Protection and National Clinical Research Center for Geriatric Disorders Xuanwu HospitalCapital Medical UniversityBeijingChina Aging Translational Medicine Center International Center for Aging and CancerBeijing Municipal Geriatric Medical Research CenterXuanwu HospitalCapital Medical UniversityBeijingChina CAS Key Laboratory of Genomic and Precision Medicine Beijing Institute of GenomicsChinese Academy of Sciences and China National Center for BioinformationBeijingChina University of Chinese Academy of Sciences BeijingChina Institute for Stem Cell and Regeneration Chinese Academy of SciencesBeijingChina Aging Biomarker Consortium BeijingChina State Key Laboratory of Stem Cell and Reproductive Biology Institute of ZoologyChinese Academy of SciencesBeijingChina Beijing Institute for Stem Cell and Regenerative Medicine BeijingChina

The oral cavity is a complex physiological community encompassing a wide range of *** of oral microbiota can lead to various oral infectious diseases,such as periodontitis and tooth decay,and even affect systemic health,including brain aging and neurodegenerative *** studies have highlighted how oral microbes might be involved in brain aging and neurodegeneration,indicating potential avenues for intervention *** this review,we summarize clinical evidence demonstrating a link between oral microbes/oral infectious diseases and brain aging/neurodegenerative diseases,and dissect potential mechanisms by which oral microbes contribute to brain aging and *** also highlight advances in therapeutic development grounded in the realm of oral microbes,with the goal of advancing brain health and promoting healthy aging.

关键词： Alzheimer's disease brain aging multiple sclerosis neurodegeneration neurodegenerative diseases oral microbiota Parkinson's disease periodontitis bacteria Porphyromonas gingivalis

维普期刊数据库

Bifunctional bridging capping layer enables 24.5% efficiency of perovskite solar cells with polymer-based hole transport materials

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Science China Chemistry 2025年第1期68卷 350-359页

作者： Can Zhu Yiyang wang Lei Meng Beibei Qiu jing Li Shucheng Qin Ke Hu xin Jiang Wenbin Lai Minchao Liu Zhe Liu Chenxing Lu Jinyuan zhang Yongfang Li Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences School of Chemical Science University of Chinese Academy of Sciences Key Laboratory of Solid State Optoelectronic Devices of Zhejiang Province College of Physics and Electronic Information Engineering Zhejiang Normal University Key Laboratory of Photochemical Conversion and Optoelectronic Materials Technical Institute of Physics and ChemistryChinese Academy of Sciences Laboratory of Advanced Optoelectronic Materials College of Chemistry Chemical Engineering and Materials ScienceSoochow University

Developing a bridge capping layer between perovskite and hole transport layer materials（HTMs） in the n-i-p perovskite solar cells（pero-SCs） is an effective approach to modify the morphology of HTMs and passivate the perovskite ***, we select the quinoxaline-based bifunctional passivation agent, quinoxalin-6-yl-methylamine hydrochloride（Qx MACl）,as the bridging layer, and a D-A copolymer PBQ12 containing the same quinoxaline unit as an HTM for the n-i-p pero-SCs. Due to the π-π stacking among the common quinoxaline units in the bridge layer and HTM, Qx MACl induces the π-π stacking of the PBQ12 film and improves the film morphology of HTMs with better conductivity. Additionally, Qx MACl can effectively passivate the perovskite surface, and PBQ12 possesses appropriate energy levels and high hole mobility. The pero-SCs based on FAPbI3with PBQ12/Qx MACl treatment showed a higher power conversion efficiency（PCE） of 24.05% and outstanding stability, maintaining 95.4% and 92.1% of its initial PCE after 750 h of storage and after over 800 h of thermal annealing at 85 °C, respectively. To further enhance the PCE of the PBQ12/Qx MACl-based devices, we developed a non-metal ion dopant for the PBQ12 HTM. Through trace doping of PBQ12 HTM by the non-metal ion dopant, the PCE of the PBQ12/Qx MACl-based devices reached 25.24%（the calibrated PCE of 24.55% by the National Institute of Metrology, China）.

关键词： D-A copolymer, hole transport materials, bifunctional bridge capping layer, passivation perovskite solar cells

Effect of pouring time on microstructure and mechanical properties of centrifugal cast Ti-46Al alloy tubes

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China Foundry 2025年

作者： Gang Huang Qian Dang Cong-cong Su jing zhao Chi zhang Guo-huai Liu zhao-dong wang The State Key Laboratory of Rolling and Automation Northeastern University School of Materials Science and Engineering Shenyang University of Technology

The grain size of TiAl alloy castings prepared by traditional casting process is coarse, thus showing poor mechanical properties. In this study, a new type of high performance Ti-46Al alloy tube prepared by vacuum centrifugal casting technology was introduced. This research comprehensively examined the influence of pouring time on the microstructure and mechanical performance of the castings, employing both experimental approaches and ProCast simulation methodologies. The findings indicate that prolonging the pouring time facilitates a microstructural evolution from coarse columnar grains to refined equiaxed grains. Under the condition of pouring temperature of 1,600 °C, rotation speed of 800 r·min-1and pouring time of 6 s, the tensile strength of Ti-46Al alloy at room temperature reaches 650 MPa, and the tensile strength at 800 °C reaches 705 MPa, which is significantly higher than that of traditional as-cast Ti-Al alloy.

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Synergistically S/N self-doped biochar as a green bifunctional cathode catalyst in electrochemical degradation of organic pollutant

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Green Energy & Environment 2025年第1期10卷 214-230页

作者： Xuechun wang Huizhong Wu Jiana jing Ge Song Xuyang zhang Minghua Zhou Raf Dewil Key Laboratory of Pollution Process and Environmental Criteria Ministry of EducationCollege of Environmental Science and EngineeringNankai UniversityTianjin300350China Tianjin Key Laboratory of Environmental Technology for Complex Trans-Media Pollution Nankai UniversityTianjin300350China Tianjin Advanced Water Treatment Technology International Joint Research Center College of Environmental Science and EngineeringNankai UniversityTianjin300350China Department of Chemical Engineering KU LeuvenJ.De Nayerlaan 5Sint-Katelijne-Waver B2860Belgium

Biomass-derived heteroatom self-doped cathode catalysts has attracted considerable interest for electrochemical advanced oxidation processes(EAOPs)due to its high performance and sustainable ***,we illustrated the morphological fates of waste leaf-derived graphitic carbon(WLGC)produced from waste ginkgo leaves via pyrolysis temperature regulation and used as bifunctional cathode catalyst for simultaneous H_(2)O_(2) electrochemical generation and organic pollutant degradation,discovering S/N-self-doping shown to facilitate a synergistic effect on reactive oxygen species(ROS)*** the optimum temperature of 800℃,the WLGC exhibited a H_(2)O_(2) selectivity of 94.2%and tetracycline removal of 99.3%within 60 *** functional theory calculations and in-situ Fourier transformed infrared spectroscopy verified that graphitic N was the critical site for H_(2)O_(2) *** pyridinic N and thiophene S were the main active sites responsible for_OH generation,N vacancies were the active sites to produce ^(1)O_(2) from *** performance of the novel cathode for tetracycline degradation remains well under a wide pH range(3–11),maintaining excellent stability in 10 *** is also industrially applicable,achieving satisfactory performance treating in real water *** system facilitates both radical and non-radical degradation,offering valuable advances in the preparation of cost-effective and sustainable electrocatalysts and hold strong potentials in metal-free EAOPs for organic pollutant degradation.

关键词： Biochar S and N self-doping H_(2)O_(2)production In-situ FTIR Metal-free electrochemical advanced oxidation processes

Structural designs and mechanism insights into electrocatalytic oxidation of 5-hydroxymethylfurfural

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Journal of Energy Chemistry 2025年第1期100卷 792-814页

作者： jing Lei Huijie zhang Jian Yang Jia Ran Jiqiang Ning Haiyan wang Yong Hu Key Laboratory of the Ministry of Education for Advanced Catalysis Materials Department of Chemistry Zhejiang Normal University Jinhua Advanced Research Institute Department of Optical Science and Engineering Fudan University College of Chemistry and Materials Engineering Zhejiang A&F University

Biomass conversion offers an efficient approach to alleviate the energy and environmental *** oxidation of 5-hydroxymethylfurfural(HMF) has attracted tremendous attention in the latest few years for the mild synthesis conditions and high conversion efficiency to obtain 2,5-furan dicarboxylic acid(FDCA), but there still remain problems such as limited yield, short cycle life,and ambiguous reaction mechanism. Despite many reviews highlighting a variety of electrocatalysts for electrochemical oxidation of HMF, a detailed discussion of the structural modulation of catalyst and the underlying catalytic mechanism is still lacking. We herein provide a comprehensive summary of the recent development of electrochemical oxidation of HMF to FDCA, particularly focusing on the mechanism studies as well as the advanced strategies developed to regulate the structure and optimize the performance of the electrocatalysts, including heterointerface construction, defect engineering,single-atom engineering, and in situ reconstruction. Experimental characterization techniques and theoretical calculation methods for mechanism and active site studies are elaborated, and challenges and future directions of electrochemical oxidation of HMF are also prospected. This review will provide guidance for designing advanced catalysts and deepening the understanding of the reaction mechanism beneath electrochemical oxidation of HMF to FDCA.

关键词： Structural design