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Molecule‑Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery

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Nano-Micro Letters 2025年第1期17卷 404-423页

作者： Qiqi Sun Zelong Gong Tao Zhang Jiafeng Li Xianli Zhu Ruixiao Zhu Lingxu Wang Leyuan Ma Xuehui Li Miaofa Yuan Zhiwei Zhang Luyuan Zhang Zhao Qian Longwei Yin rajeev.ahuja Chengxiang Wang Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJinan 250061People’s Republic of China Condensed Matter Theory Department of Physics and AstronomyUppsala UniversityUppsala 75120Sweden

The risk of flammability is an unavoidable issue for gel polymer electrolytes(GPEs).Usually,flameretardant solvents are necessary to be used,but most of them would react with anode/cathode easily and cause serious interfacial instability,which is a big challenge for design and application of nonflammable ***,a nonflammable GPE(SGPE)is developed by in situ polymerizing trifluoroethyl methacrylate(TFMA)monomers with flame-retardant triethyl phosphate(TEP)solvents and LiTFSI–LiDFOB dual lithium *** is strongly anchored to PTFMA matrix via polarity interaction between-P=O and-CH_(2)CF_(3).It reduces free TEP molecules,which obviously mitigates interfacial reactions,and enhances flame-retardant performance of TEP *** TEP molecules are also inhibited in solvation of Li^(+),leading to anion-dominated solvation sheath,which creates inorganic-rich solid electrolyte interface/cathode electrolyte interface *** coordination structure changes Li^(+)transport from sluggish vehicular to fast structural transport,raising ionic conductivity to 1.03 mS cm^(-1) and transfer number to 0.41 at 30℃.The Li|SGPE|Li cell presents highly reversible Li stripping/plating performance for over 1000 h at 0.1 mA cm^(−2),and 4.2 V LiCoO_(2)|SGPE|Li battery delivers high average specific capacity>120 mAh g^(−1) over 200 *** study paves a new way to make nonflammable GPE that is compatible with Li metal anode.

关键词： Anchoring effect Nonflammable gel electrolyte In situ cross-linked Electrode-electrolyte interface Li metal battery

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A review and critical appraisal of central axis flaps in axillary and elbow contractures

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Burns & Trauma 2017年第2期5卷 85-94页

作者： Durga Karki rajeev B. ahuja Department of Burns Plastic and Maxillofacial Surgery VM Medical College and Safdarjung Hospital New Delhi 110029 India Department of Burns and Plastic Surgery Lok Nayak Hospital and associated Maulana Azad Medical College New Delhi 110002 India

Contractures of the axilla and elbow can produce a significant impact on quality of life by reducing the ability to perform activities of daily living. Varieties of techniques are available for resurfacing defects following contracture release but graft or flap loss, donor-site morbidity, esthetics, and recurrences are still challenges for reconstructive surgeons. Central axis 'propeller' flaps based on a random, subcutaneous pedicle were first described for axillary and elbow contractures to deploy the unburnt skin of axillary dome in type Ⅰ and Ⅱ contractures (Kurtzman and Stern) by moving them 90° to straddle the contracting bands. This strategy provided better esthetics and avoided prolonged splinting. Over more than two decades, there have been several design modifications of these flaps with extended applications to cubital fossa. A comprehensive review of published literature on the topic is presented to discuss classifications, design modifications, and applications of such flaps in managing axillary and elbow contractures.

关键词： Central axis flap Subcutaneous pedicled flap Propeller flap Axillary contracture Elbow contracture

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Metallized siligraphene nanosheets （SiC7） as high capacity hydrogen storage materials

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Nano Research 2018年第7期11卷 3802-3813页

作者： Syeda R. Naqvi Tanveer Hussain Wei Luo rajeev.ahuja Condensed Matter Theory Group Department of Physics and Astronomy Box 516 Uppsala University S-75120 Uppsala Sweden Applied Materials Physics Department of Materials and Engineering Royal Institute of Technology (ICFH) S-10044 Stockholm Sweden Centre for Theoretical and Computational Molecular Science Australian Institute for Bioengineering and Nanotechnology The University of Queensland Brisbane Old 4072 Australia

A planar honeycomb monolayer of siligraphene （SIC7） could be a prospective medium for clean energy storage due to its light weight, and its remarkable mechanical and unique electronic properties. By employing van der Waals- induced first principles calculations based on density functional theory （DFT）, we have explored the structural, electronic, and hydrogen （H2） storage characteristics of SiC7 sheets decorated with various light metals. The binding energies of lithium （Li）, sodium （Na）, potassium （K）, magnesium （Mg）, calcium （Ca）, scandium （Sc）, and titanium （Ti） dopants on a SiC7 monolayer were studied at various doping concentrations, and found to be strong enough to counteract the metal clustering effect. We further verified the stabilities of the metallized SiC7 sheets at room temperature using ab initio molecular dynamics （MD） simulations. Bader charge analysis revealed that upon adsorption, due to the difference in electronegativity, all the metal adatorns donated a fraction of their electronic charges to the SiC7 sheet. Each partially charged metal center on the SiC7 sheets could bind a maximum of 4 to 5 H2 molecules. A high H2 gravimetric density was achieved for several dopants at a doping concentration of 12.50%. The H2 binding energies were found to fall within the ideal range of 0.2-0.6 eV. Based on these findings, we propose that metal-doped SiC7 sheets can operate as efficient H2 storage media under ambient conditions.

关键词： dean energy functionalization binding characteristics dopants

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Structural phase transition and metallization in compressed SrC_2

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Chinese Science Bulletin 2014年第36期59卷 5269-5271页

作者： Yan-Ling Li rajeev.ahuja Hai-Qing Lin School of Physics and Electronic Engineering Jiangsu Normal University Condensed Matter Theory Group Department of Physics and Astronomy Uppsala University 751 20 Uppsala Sweden Beijing Computational Science Research Center

The structural, dynamical, and electronic properties of compressed Sr C2 were systematically investigated up to 200 GPa by using ab initio method. Three new phases are obtained by means of evolutionary algorithm. The confirmed most stable structure has C2/c symmetry at zero pressure, which transforms into an orthorhombic Cmcm phase at 4.5 GPa, followed by another orthorhombic Immm phase, which is stabilized at wide pressure range of 21.5–123.5 GPa, and then transformed into Mg B2-type phase(space group, P6/mmm). Although Sr C2 has similar structural transformation to that of compressed Ca C2, Sr C2 holds small electron–phonon coupling,which leads to its low superconducting critical temperature(only 1.8 K).

关键词：结构相变压缩金属化从头计算方法超导临界温度电子特性压力范围进化算法

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二维XO_(2)(X=Ni,Pd,Pt) 弹性、电子结构和热导率

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物理学报 2021年第24期70卷 241-251页

作者：方文玉陈粤叶盼魏皓然肖兴林黎明锴 ahuja rajeev 何云斌湖北大学材料科学与工程学院铁电压电材料与器件湖北省重点实验室高分子材料湖北省重点实验室功能材料绿色制备与应用教育部重点实验室武汉430062 乌普萨拉大学物理与天文系凝聚态理论组瑞典乌普萨拉S-751-20

基于第一性原理计算方法,研究了二维XO_(2)(X=Ni,Pd,Pt)的稳定性、弹性、电子结构和热导率.计算结果显示,二维XO_(2)同时具备较好的机械和动力学稳定性.此外,二维NiO_(2),PdO_(2)和PtO_(2)的杨氏模量分别为124.69 N/m,103.31 N/m和116.5... 详细信息

基于第一性原理计算方法,研究了二维XO_(2)(X=Ni,Pd,Pt)的稳定性、弹性、电子结构和热导率.计算结果显示,二维XO_(2)同时具备较好的机械和动力学稳定性.此外,二维NiO_(2),PdO_(2)和PtO_(2)的杨氏模量分别为124.69 N/m,103.31 N/m和116.51 N/m,泊松比分别为0.25,0.24和0.27,并呈现各向同性.电子能带结构表明,二维XO_(2)(X=Ni,Pd,Pt)为间接带隙半导体,计算能隙分别为2.95 eV,3.00 eV和3.34 eV,且价带顶和导带底的能级主要由Ni-3d,Pd-4d,Pt-5d和O-2p轨道电子组成.通过畸变势理论计算载流子迁移率,结果显示二维XO_(2)(X=Ni,Pd,Pt)沿armchair和zigzag方向的有效质量和形变势表现出明显的各向异性,电子/空穴的迁移率最高分别为13707.96/53.25 cm^(2)·V^(-1)·s^(-1),1288.12/19.18 cm^(2)·V^(-1)·s^(-1)和404.71/270.60 cm^(2)·V^(-1)·s^(-1).此外,在300 K温度下,二维XO_(2)(X=Ni,Pd,Pt)的晶格热导率分别为53.55 W·m^(-1)·K^(-1),19.06 W·m^(-1)·K^(-1)和17.43 W·m^(-1)·K^(-1),这表明二维XO_(2)(X=Ni,Pd,Pt)在纳米电子材料和导热器件方面具备应用潜力.

关键词：二维XO_(2)(X=Ni,Pd,Pt) 电子结构载流子迁移率热导率

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Crystallography of low Z material at ultrahigh pressure:Case study on solid hydrogen

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Matter and Radiation at Extremes 2020年第3期5卷 40-54页

作者： Cheng Ji Bing Li Wenjun Liu Jesse S.Smith Alexander Bjoorling Arnab Majumdar Wei Luo rajeev.ahuja Jinfu Shu Junyue Wang Stanislav Sinogeikin Yue Meng Vitali B.Prakapenka Eran Greenberg Ruqing Xu Xianrong Huang Yang Ding Alexander Soldatov Wenge Yang Guoyin Shen Wendy L.Mao Ho-Kwang Mao Center for High Pressure Science and Technology Advanced Research Beijing 100094China High Pressure Collaborative AccessTeam Geophysical LaboratoryCarnegie Institution of WashingtonArgonneIllinois 60439USA Center for the Study of Matter at Extreme Conditions and Department of Mechanical and Materials Engineering Florida International UniversityMiamiFlorida 33199USA Advanced Photon Source Argonne National LaboratoryLemontIllinois 60439USA HPCAT X-Ray Science DivisionArgonne National LaboratoryLemontIllinois 60439USA MAX IV Laboratory Lund University22100 LundSweden Condensed Matter Theory Group Materials Theory DivisionDepartment of Physics and AstronomyUppsala UniversityUppsala S-75120Sweden Center for Advanced Radiation Sources University of ChicagoChicagoIllinois 60637USA Department of Engineering Sciences and Mathematics Lule°a University of Technology97187 Lule°aSweden Department of Geological Sciences Stanford UniversityStanfordCalifornia 94305USA Stanford Institute for Materials and Energy Sciences SLAC National Accelerator LaboratoryMenlo ParkCalifornia 94025USA

Diamond anvil cell techniques have been improved to allow access to the multimegabar ultrahigh-pressure region for exploring novel phenomena in ***,the onlyway to determine crystal structures of materials above 100 GPa,namely,X-ray diffraction(XRD),especially for lowZ materials,remains nontrivial in the ultrahigh-pressure region,even with the availability of brilliant synchrotron X-ray *** thiswork,we performa systematic study,choosing hydrogen(the lowest X-ray scatterer)as the subject,to understand how to better perform XRD measurements of low Z materials at multimegabar *** techniques that we have developed have been proved to be effective in measuring the crystal structure of solid hydrogen up to 254GPa at room temperature[*** et al.,Nature 573,558–562(2019)].Wepresent our discoveries and experienceswith regard to several aspects of thiswork,namely,diamond anvil selection,sample configuration for ultrahigh-pressure XRDstudies,XRDdiagnostics for low Z materials,and related issues in data interpretation and pressure *** that these methods can be readily extended to other low Z materials and can pave the way for studying the crystal structure of hydrogen at higher pressures,eventually testing structural models of metallic hydrogen.

关键词： ultrahigh solid eventually

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