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Structure,electronic,and nonlinear optical properties of superalkaline M_(3)O(M=Li,Na)doped cyclocarbon

Chinese physics B 2024年第2期33卷 311-317页

作者：刘晓东卢其亮罗其全 School of Physics and Material Science Anhui UniversityHefei 230601China Institute of Physical Science and Information Technology Anhui UniversityHefei 230601China Department of Chemical Physics University of Science and Technology of ChinaHefei 230026China

Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic *** have low ionization *** a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer *** this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not *** C_(18) ring still exhibits alternating long and short *** charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.

关键词： superalkaline doped cyclo[18]carbon structure and electronic properties nonlinear optical properties density functional theory(DFT)

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Metal and ligand modification modulates the electrocatalytic HER,OER,and ORR activity of 2D conductive metal-organic frameworks

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Nano Research 2024年第9期17卷 7984-7990页

作者： Yanan Zhou Li Sheng Lanlan Chen Wenhui Zhao Wenhua Zhang Jinlong Yang School of Material Science and Chemical Engineering Institute of Mass SpectrometryNingbo UniversityNingbo 315211China Department of Chemical Physics University of Science and Technology of ChinaHefei 230026China Department of Material Science and Engineering University of Science and Technology of ChinaHefei 230026China Department of Physics Ningbo UniversityNingbo 315211China Hefei National Laboratory for Physical Sciences at the Microscale CAS Key Laboratory of Materials for Energy Conversion and Synergetic Innovation Centre of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei 230026China

It is highly desirable to design efficient and stable hydrogen evolution reaction(HER)and oxygen evolution/reduction reaction(OER/ORR)electrocatalysts for the development of renewable energy ***,density functional theory(DFT)calculations were conducted to systematically investigate a series of TMN_(x)O_(4-x)-HTT(TM=Fe,Co,Ni,Ru,Rh,Pd,Ir and Pt;HTT=hexahydroxy tetraazanaphthotetraphene)analogs of two-dimensional(2D)conductive metal-organic frameworks(MOFs)as potential electrocatalysts for the HER,OER and *** thermodynamic and electrochemical stability simulations suggest that these designed catalysts are ***,CoO_(4)-HTT,RhN_(3)O_(1)-HTT and IrN3O1-HTT are predicted to be the most promising catalysts for the HER,OER and ORR,respectively,surpassing the catalytic activity of corresponding benchmark *** volcano plots were established based on the scaling relationship of adsorption Gibbs free energy of *** results reveal that regulating combinations of metal active centers and local coordination environments could effectively balance the interaction strength between intermediates and catalysts,thus achieving optimal catalytic *** findings not only opt for the promising HER/OER/ORR electrocatalysts but also guide the design of efficient electrocatalysts based on 2D MOFs materials.

关键词： hydrogen evolution reaction(HER) oxygen evolution/reduction reaction(OER/ORR) electrocatalysts design twodimensional(2D)conductive metal-organic frameworks(MOFs) density functional theory(DFT)

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High-Quality Single Crystal of Kitaev Spin Liquid Candidate Material RuBr_(3) Synthesized under High Pressure

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Chinese physics Letters 2025年第2期42卷 249-254页

作者： Bowen Zhang Xiangjun Li Limin Yan Wenbo Li Nana Li Jianfa Zhao Xiaobing Liu Shun-Li Yu Zhiwei Hu Wenge Yang Runze Yu Center for High-Pressure Science and Technology Advanced Research Beijing 100093China Laboratory of High-Pressure Physics and Material Science School of Physics and Physical EngineeringQufu Normal UniversityQufu 273165China Institute of Physics Chinese Academy of SciencesBeijing 100190China National Laboratory of Solid-State Microstructures and Department of Physics Nanjing UniversityNanjing 210093China Max-Planck Institute for Chemical Physics of Solids Dresden 01187Germany

Kitaev quantum spin liquids have attracted significant attention in condensed matter physics over the past *** understand their emergent quantum phenomena,high-quality single crystals of substantial size are ***,we report the synthesis of single crystals of the Kitaev quantum spin liquid candidate RuBr_(3),achieving millimeter-sized crystals through a self-flux method under high pressure and high temperature *** crystals exhibit well-defined cleavage planes with a lustrous *** characterizations exhibit a narrow band-gap semiconducting behavior with 0.13 eV and 0.11 eV band-gap in ab plane and along𝑐axis,*** measurement shows a transition to antiferromagnetic(AFM)state at approximately 29K both in ab plane and along the c ***,the N′eel temperature increases to 34K with an applied magnetic field of up to 7T in the ab plane,but without any change along𝑐*** large size and high quality of RuBr3 single crystals provide a valuable platform for investigating various interactions,particularly the Kitaev interaction,and for elucidating the intrinsic physical properties of Kitaev quantum spin liquids.

关键词： quantum narrow sized

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Atomic indium decorated graphene for dendrite-free sodium anodes towards high-energy-density sodium-metal batteries

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Journal of Energy Chemistry 2025年第5期104卷 44-51页

作者： Pengchao Wen Junwei Sun Yaguang Li Xiaoyu Shi Huijuan Huang Pengfei Lu Jieqiong Qin Yuejiao Li Qianwen Yin Xiaofei Yang Haodong Shi Yan Yu Zhong-Shuai Wu State Key Laboratory of Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian National Laboratory for Clean Energy Chinese Academy of Sciences Hefei National Research Center for Physical Sciences at the Microscale Department of Materials Science and Engineering CAS Key Laboratory of Materials for Energy Conversion University of Science and Technology of China College of Science Henan Agricultural University Division of Energy Storage Dalian Institute of Chemical Physics Chinese Academy of Sciences University of Chinese Academy of Sciences

Na metal batteries （SMBs） have emerged as a fascinating choice for large-scale energy ***,dendrite formation on Na metal anode has been acknowledged to cause inferior cycling stability and safety ***,we report the design of atomic indium-decorated graphene （In/G） to inhibit the growth of Na dendrites and substantially improve the stability of high-energy-density *** from the high-valence In-O-C configuration and evenly distributed sodiophilic sites,the In/G promotes uniform nucleation and in-plane growth of Na on the electrode surface,resulting in the intrinsic suppression of Na ***,the In/G@Na||Na batteries exhibit excellent long-term cyclability with 160 h at 8 mA cm-2and ultralow overpotential of 110 mV at 10 mA *** Na3V2（PO4）3||In/G@Na full batteries show exceptionally high reversible discharge capacity of 61 mAh g-1at an ultrahigh rate of 40 C and extremely low capacity decay rate of only 0.021%per cycle over 300 cycles at 1 ***,this strategy provides a new direction for the development of next-generation high-energydensity SMBs.

关键词： Atomic indium decorated graphene Dendrite-free anode High energy density Sodium metal batteries

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Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions

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Chinese chemical Letters 2025年第1期36卷 637-642页

作者： Yanan Zhou Li Sheng Lanlan Chen Wenhua Zhang Jinlong Yang School of Material Science and Chemical Engineering Institute of Mass SpectrometryNingbo UniversityNingbo 315211China Department of Chemical Physics University of Science and Technology of ChinaHefei 230026China Department of Material Science and Engineering University of Science and Technology of ChinaHefei 230026China Hefei National Laboratory for Physical Sciences at the Microscale CAS Key Laboratory of Materials for Energy Conversion and Synergetic Innovation Centre of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei 230026China

Designing highly active electrocatalysts for the hydrogen evolution reaction(HER)and oxygen evolution and reduction reactions(OER and ORR)is pivotal to renewable energy ***,based on density functional theory(DFT)calculations,we systematically investigate the catalytic activity of iron-nitrogen-carbon based covalent organic frameworks(COF)monolayers with axially coordinated ligands(denotes as Fe N_(4)-X@COF,X refers to axial ligand,X=-SCN,-I,-H,-SH,-NO_(2),-Br,-ClO,-Cl,-HCO_(3),-NO,-ClO_(2),-OH,-CN and-F).The calculated results demonstrate that all the catalysts possess good thermodynamic and electrochemical *** different ligands axially ligated to the Fe active center could induce changes in the charge of the Fe center,which further regulates the interaction strength between intermediates and catalysts that governs the catalytic ***,FeN_(4)-SH@COF and Fe N_(4)-OH@COF are efficient bifunctional catalysts for HER and OER,FeN_(4)-OH@COF and FeN_(4)-I@COF are promising bifunctional catalysts for OER and *** findings not only reveal promising bifunctional HER/OER and OER/ORR catalysts but also provide theoretical guidance for designing optimum ironnitrogen-carbon based catalysts.

关键词： Axial coordinated ligands DFT calculation Hydrogen evolution reaction Oxygen evolution reaction Oxygen reduction reaction

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Surface-modified Ag@Ru-P25 for photocatalytic CO_(2) conversion with high selectivity over CH_(4) formation at the solid–gas interface

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Carbon Energy 2024年第1期6卷 182-196页

作者： Chaitanya B.Hiragond Sohag Biswas Niket SPowar Junho Lee Eunhee Gong Hwapyong Kim Hong Soo Kim Jin-Woo Jung Chang-Hee Cho Bryan M.Wong Su-Il In Department of Energy Science&Engineering Daegu Gyeongbuk Institute of Science and Technology(DGIST)DaeguRepublic of Korea Department of Chemical&Environmental Engineering Materials Science&Engineering ProgramDepartment of ChemistryDepartment of Physics&AstronomyUniversity of California-RiversideRiversideCaliforniaUSA Department of Physics and Chemistry Daegu Gyeongbuk Institute of Science and Technology(DGIST)DaeguRepublic of Korea NiceScience Corporation DaeguRepublic of Korea

Systematic optimization of the photocatalyst and investigation of the role of each component is important to maximizing catalytic activity and comprehending the photocatalytic conversion of CO_(2) reduction to solar fuels.A surface-modified Ag@Ru-P25 photocatalyst with H_(2)O_(2) treatment was designed in this study to convert CO_(2) and H_(2)O vapor into highly selective *** doping followed by Ag nanoparticles(NPs)cocatalyst deposition on P25(TiO_(2))enhances visible light absorption and charge separation,whereas H_(2)O_(2) treatment modifies the surface of the photocatalyst with hydroxyl(–OH)groups and promotes CO_(2) ***-resonance transmission electron microscopy,X-ray photoelectron spectroscopy,X-ray absorption near-edge structure,and extended X-ray absorption fine structure techniques were used to analyze the surface and chemical composition of the photocatalyst,while thermogravimetric analysis,CO_(2) adsorption isotherm,and temperature programmed desorption study were performed to examine the significance of H_(2)O_(2) treatment in increasing CO_(2) reduction *** optimized Ag1.0@Ru1.0-P25 photocatalyst performed excellent CO_(2) reduction activity into CO,CH4,and C2H6 with a~95%selectivity of CH4,where the activity was~135 times higher than that of pristine TiO_(2)(P25).For the first time,this work explored the effect of H_(2)O_(2) treatment on the photocatalyst that dramatically increases CO_(2) reduction activity.

关键词： gas-phase CO_(2) reduction H_(2)O_(2) treatment plasmonic nanoparticles solar fuel photocatalyst surface modification

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Investigation on the exploding foil initiators ignition enhanced by explosion-electricity coupling

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Defence technology（防务技术） 2024年第12期42卷 1-11页

作者： Songmao Zhao Haotian Jian Ke Wang Zheng Ning Peng Zhu Ruiqi Shen School of Chemistry and Chemical Engineering Nanjing University of Science and TechnologyNanjing210094China Science and Technology on Applied Physical and Chemistry Laboratory Shanxi Applied Physics and Chemistry Research InstituteXi'an710061China Micro-Nano Energetic Devices Key Laboratory Ministry of Industry and Information TechnologyNanjing210094China Xi'an Modern Chemistry Research Institute Xi'an710061China

Explosion-electricity coupling(EEC) is a technical method to induce electric energy into the plasma material produced by explosion to improve the output of *** foil initiator(EFI) which could produce plasma during electric explosion can serve as a good carrier for studying the *** investigate the enhancement ability and mechanism of EEC in EFI ignition performance,a kind of EFI chips which could realize the EEC effect was designed and fabricated to observe the characteristics of current and voltage,flyer and plasma temperature during Boron Potassium Nitrate(BPN) ignition of the *** was found that the EEC could enhance EFI ignition in terms of energy utilization,ignition contact surface,and high-temperature sustainability of plasma:firstly,the EEC prolonged the late time discharge(LTD) phase of the electric explosion,making the energy of capacitor effectively utilized;secondly,the EEC could create a larger area of ignition contact surface;last of all,the EEC effect enhanced its hightemperature sustainability by sustaining continuous energy input to *** also was found that the ignition voltage of BPN could be reduced by nearly 600 V under the condition of 0.4 μF *** research has successfully combined EEC with EFI,revealing the behavioral characteristics of EEC and demonstrating its effective enhancement of EFI *** introduces a new approach to improving EFI output,which is conducive to low-energy ignition of EFI,and expected to take the ignition technology of EFI to a new level.

关键词： Exploding foil initiator Explosion-electricity coupling Plasma Ignition mechanism Boron potassium nitrate

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Ultrasonic mediated dual-site phase transfer catalyzed polymerization of N-butenyl isatin in two phase system- a kinetic study

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Journal of Macromolecular science, Part A: Pure and Applied Chemistry 2024年第3期61卷 165-174页

作者： Murugesan, Vajjiravel Marimuthu, Elumalai Rathinam, Balamurugan Karthikeyan, Jagannathan Varathan, Ezhilselvi Department of Chemistry School of Physical and Chemical Sciences B S Abdur Rahman Crescent Institute of Science and Technology Chennai India Department of Chemical and Materials Engineering National Yunlin University of Science and Technology Yunlin Douliu Taiwan Department of Physics SRM Institute of Science and Technology Vadapalani Campus Chennai India Division CSIR-National Physical Laboratory Dr. K. S. Krishnan Marg New Delhi India

Use of ultrasound as an additional source for promoting polymerization reactions has gained great attention. Phase transfer catalyst (PTC) along with ultrasonication in polymerization process is an attractive methodology to achieve good yield and realizing principles of green chemistry. Herein, we reported the facile polymerization of synthesized novel N-butenyl isatin (NBI) at 60 ± 2 °C with and without ultrasonic irradiation (45 kHz;550 W) using dual-site phase transfer catalyst (1, 4-bis (triethyl methyl ammonium) benzene dibromide, TEMABDB) and potassium peroxydisulphate (PDS or PPS) as initiator. Ultrasonication (US) promotes the formation of reactive radicals, which can be utilized effectively in phase transfer polymerization process. Hence, the rate was multi-folded (twice) in comparison with silent condition. The effect of sonication frequency and various reaction parameters on the polymerization process were investigated in both conditions. An enhancement of reaction rate under sonication was validated by activation parameter. Synthesized monomer and poly (N-butenyl isatin) was characterized by different spectral methods. © 2024 Taylor & Francis Group, LLC.

关键词： Sonication

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Observation of dark edge states in parity-time-symmetric quantum dynamics

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National science Review 2023年第8期10卷 156-165页

作者： Peng Xue Xingze Qiu Kunkun Wang Barry C. Sanders Wei Yi Beijing Computational Science Research Center Key Laboratory of Quantum Information University of Science and Technology of China Chinese Academy of Sciences Synergetic Innovation Center in Quantum Information and Quantum Physics University of Science and Technology of China Chinese Academy of Sciences School of Physics and Optoelectronic Engineering Anhui University Shanghai Branch National Laboratory for Physical Sciences at MicroscaleUniversity of Science and Technology of China Institute for Quantum Science and Technology University of Calgary Program in Quantum Information Science Canadian Institute for Advanced Research

Topological edge states arise in non-Hermitian parity-time(PT)-symmetric systems, and manifest themselves as bright or dark edge states, depending on the imaginary components of their eigenenergies. As the spatial probabilities of dark edge states are suppressed during the non-unitary dynamics, it is a challenge to observe them experimentally. Here we report the experimental detection of dark edge states in photonic quantum walks with spontaneously broken PT symmetry, thus providing a complete description of the topological phenomena therein. We experimentally confirm that the global Berry phase in PT-symmetric quantum-walk dynamics unambiguously defines topological invariants of the system in both the PT-symmetry-unbroken and-broken regimes. Our results establish a unified framework for characterizing topology in PT-symmetric quantum-walk dynamics, and provide a useful method to observe topological phenomena in PT-symmetric non-Hermitian systems in general.

关键词： parity-time symmetry photonic quantum walks dark edge states topological invariants

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Preliminary discussion on the ignition mechanism of exploding foil initiators igniting boron potassium nitrate

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Defence technology（防务技术） 2024年第2期32卷 222-231页

作者： Haotian Jian Guoqiang Zheng Lejian Chen Zheng Ning Guofu Yin Peng Zhu Ruiqi Shen School of Chemistry and Chemical Engineering Nanjing University of Science and TechnologyNanjing 210094China Micro-Nano Energetic Devices Key Laboratory of MIIT Nanjing University of Science and TechnologyNanjing 210094China Anhui Province Key Laboratory of Microsystem the 43rd Research Institute of CETCHefei 230088China Science and Technology on Applied Physical and Chemistry Laboratory Shanxi Applied Physics and Chemistry Research Institute Xi'an 710061China

Exploding foil initiator(EFI)is a kind of advanced device for initiating explosives,but its function is unstable when it comes to directly igniting *** solve the problem,this research aims to reveal the ignition mechanism of EFIs directly igniting *** oscilloscope,a photon Doppler velocimetry,and a plasma spectrum measurement system were employed to obtain information of electric characteristics,impact pressure,and plasma *** results of the electric characteristics and the impact pressure were inconsistent with ignition *** only thing that the ignition success tests had in common was that their plasma all had a relatively long period of high-temperature duration(HTD).It eventually concludes that the ignition mechanism in this research is the microconvection heat transfer rather than the shock initiation,which differs from that of exploding foil initiators detonating ***,the methods for evaluating the ignition success of semiconductor bridge initiators are not entirely applicable to the tests mentioned in this *** HTD is the critical parameter for judging the ignition success,and it is influenced by two factors:the late time discharge and the energy of the electric *** longer time of the late time discharge and the more energy of the electric explosion,the easier it is to expand the HTD,which improves the probability of the ignition success.

关键词： Exploding foil initiator PDV Plasma spectrum Ignition mechanism Boron potassium nitrate

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