结构化学/Journal Chinese Journal of Structural ChemistryCSCD北大核心CSTPCDSCI
查看更多>>本刊是中国科学院主管，中国化学会、中国科学院福建物质结构研究所主办的学术性期刊。2006年改为纯英文版“Chinese Journal of Structural Chiemistry”。主要报道晶体学，量子化学，药物、材料和催化剂等领域物质性能与结构关系的文章。报道的内容涉及有机化学、无机化学、合成化学、结构化学、材料科学、药物化学、晶体学、理论化学等学科中的微观物质结构与性能关系的研究成果或阶段性成果。与此同时本刊也报道用谱学等物理方法解析物质结构、阐述物质结构与性能关系的论文。《结构化学》是中国自然科学核心期刊，中国科技论文引文数据库来源及统计源期刊。
查看更多>>摘要：Lithium metal batteries(LMBs)represent a promising frontier in energy storage technology,offering high energy density but facing significant challenges.In this work,we address the critical challenge of lithium dendrite for-mation in LMBs,a key barrier to their efficiency and safety.Focusing on the potential of electrolyte additives,specifically lithium nitrate,to inhibit dendritic growth,we employ advanced multi-scale simulation techniques to explore the formation and properties of the solid electrolyte interphase(SEI)on the anode surface.Our study introduces a novel hybrid simulation methodology,HAIR(Hybrid ab initio and Reactive force field Molecular Dynamics),which combines ab initio molecular dynamics(AIMD)and reactive force field molecular dynamics(RMD).This approach allows for a more precise and reliable examination of the interaction mechanisms of nitrate additives within LMBs.Our findings demonstrate that lithium nitrate contributes to the formation of a stable and fast ionic conductor interface,effectively suppressing dendrite growth.These insights not only advance our un-derstanding of dendrite formation and mitigation strategies in lithium metal batteries,but also highlight the efficacy of HAIR as a pioneering tool for simulating complex chemical interactions in battery materials,offering significant implications for the broader field of energy storage technology.
查看更多>>摘要：With the continuous depletion of traditional energy sources,the development of sustainable energy sources has become one of the important tasks today.A two-step synthesis method was employed to construct Ni3S2/ZrCoFe-LDH@NF heterostructured electrocatalysts on nickel foam(NF)in situ.X-ray diffractometer,scanning electron mi-croscope,transmission electron microscope,and X-ray electron spectroscopy were employed to characterize the Ni3S2/ZrCoFe-LDH@NF heterostructure,and the hydrogen-extraction reaction(HER),oxygen-extraction reaction(OER)and total hydrolysis properties of this electrocatalyst were tested in 1 mol·L-1 KOH electrolyte.It is shown that Ni3S2/ZrCoFe-LDH@NF is a lamellar stacked heterostructure with an overpotential of 330 mV and a Tafel slope of 90.9 mV·dec-1 at a current density of 100 mA·cm-2 in the OER reaction and 159.2 mV at a current density of 10 mA·cm-2 in the HER reaction.The Tafel slope is 96 mV·dec-1,and the catalyst exhibits good structural stability in the 100 h total hydrolysis stability test.The successful construction of this heterostructured electrocatalyst pro-vides a good idea and research basis for the subsequent heterojunction and its application in electrocatalysis.
查看更多>>摘要：Copper tungstate(CuWO4)is a promising photoanode for photoelectrochemical(PEC)water splitting due to its appropriate energy band position and broad light absorption range.However,the inherent unfilled 3d atomic orbital of Cu acts as a natural electron-hole recombination site,significantly constraining the PEC performance of CuWO4.Herein,Cs atoms with complete atomic orbitals are doped into CuWO4 in order to obtain better bulk charge separation capability.As a result,the photocurrent of Cs@CuWO4 increases from 0.57 to 0.99 mA cm-2 compared to CuWO4 at 1.23 V vs.reversible hydrogen electrode(RHE)under AM 1.5G illumination,as well as the bulk charge transfer efficiencies rising from 13.5％to 19.3％.In addition,density of states(DOS)calculations further prove that the introduction of Cs atoms effectively suppresses the contribution of Cu 3d orbitals at the Fermi level.This work offers a valuable reference for the advancement of CuWO4 as the next-generation PEC photoanode material.
查看更多>>摘要：Coal gangue(CG),a solid waste from coal mining and processing,has raised concerns about its environmental impact.Graphitic carbon nitride(g-C3N4)is promising for photocatalytic decomposition of organic pollutants,but its performance is hampered by its inherent defects.In this study,the compound of coal gangue and g-C3N4 was formed by in-situ loading g-C3N4 on the surface of coal gangue.After recombination,the morphology of g-C3N4 changes from block structure to tremella nanosheet.This change not only increases the specific surface area of g-C3N4,but also broadens the light absorption spectrum of g-C3N4.Compared with original g-C3N4,the photo-current of the complex in visible light is increased twice,and the tetracycline(TC)degradation rate is 2.1 times faster.The structure,optical properties,band structure,morphology and charge transfer mechanism of the composite were analyzed by a series of characterization techniques.It is found that coal gangue can promote the space charge transfer and separation of g-C3N4,and the cyclic test compound has good activity stability.In this paper,a strategy of comprehensive utilization of coal gangue is proposed,which can not only reduce the envi-ronmental risk of coal gangue,but also provide carbon nitride(CN)based photocatalytic materials with superior photocatalytic properties.
查看更多>>摘要：The ammonia decomposition for the production of carbon-free hydrogen has triggered great attention yet still remains challenging due to its sluggish kinetics,posting the importance of precise design of efficient catalysts for ammonia decomposition under low temperatures.Constructing the metal-support interaction and interface is one of the most important strategies for promoting catalysts.In this work,by coating ceria onto the Ni nanoparticles(NPs),we discover that the Ni-CeO2 interfaces create an exceptional effect to enhance the catalytic decomposition of ammonia by over 10 folds,compared with the pristine Ni.The kinetic analysis demonstrates that the recombinative N2 desorption is the rate-determining step(RDS)and the Ni-CeO2 interface greatly increases the RDS.Based on these understandings,a strategy to fabricate the Ni/CeO2 catalyst with abundant Ni-Ce-O in-terfaces via one-pot sol-gel method was employed(hereafter denoted to s-Ni/CeC2).The s-Ni/CeO2 catalyst shows a high activity for ammonia decomposition,achieving a H2 formation rate of 10.5 mmol gcat1 min-1 at 550 ℃.Combined with a series of characterizations,the relationship between the catalyst structure and the performance was investigated for further understanding the effect of metal-oxide interfaces.
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