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橄榄石型材料离子-电子耦合转移过程中的分子轨道理论描述和计算研究
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作者 高雨 王晓晓 +1 位作者 李莹莹 陈胜利 《大学化学》 2024年第12期369-377,共9页
电子耦合矩阵元在橄榄石型磷酸盐正极材料离子-电子耦合转移过程中起着关键的作用。结合密度泛函理论(DFT)计算工具以及分子轨道理论在电子耦合矩阵元计算中的应用,揭示了电子耦合矩阵元的大小和橄榄石型正极材料过渡金属中心Fermi能级... 电子耦合矩阵元在橄榄石型磷酸盐正极材料离子-电子耦合转移过程中起着关键的作用。结合密度泛函理论(DFT)计算工具以及分子轨道理论在电子耦合矩阵元计算中的应用,揭示了电子耦合矩阵元的大小和橄榄石型正极材料过渡金属中心Fermi能级附近电子分布呈正相关关系。并且给出了金属中心电子结构和Li+扩散系数之间的定量关系,为寻找更好性能的锂离子电池正极材料提供新的理论指导思路。 展开更多
关键词 分子轨道理论 电子耦合矩阵元 离子-电子耦合转移 DFT计算
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A review on electronically conducting polymers for lithium-sulfur battery and lithium-selenium battery:Progress and prospects 被引量:4
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作者 Hengying Xiang Nanping Deng +5 位作者 Huijuan Zhao xiaoxiao wang Liying Wei Meng wang Bowen Cheng Weimin Kang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第7期523-556,共34页
Lithium-sulfur(Li-S) batteries and lithium-selenium(Li-Se) batteries,as environmental protection energy storage systems with outstanding theoretical specific capacities and high energy densities,have become the hotspo... Lithium-sulfur(Li-S) batteries and lithium-selenium(Li-Se) batteries,as environmental protection energy storage systems with outstanding theoretical specific capacities and high energy densities,have become the hotspots of current researches.Besides,elemental S(Se) raw materials are widely sourced and their production costs are both low,which make them considered one of the new generations of high energy density electrochemical energy storage systems with the most potential for development.However,poor conductivity of elemental S/Se and the notorious "shuttle effect" of lithium polysulfides(polyselenides) severely hinder the commercialization of Li-S/Se batteries.Thanks to the excellent electrical conductivity and strong absorption of lithium polysulfide(polyselenide) about electronically conducting polymer,some of the above thorny problems have been effectively alleviated.The review presents the fundamental studies and current development trends of common electronically conducting polymers in various components of Li-S/Se batteries,which involves polyaniline(PANI) polypyrrole(PPy),and polythiophene(PTh) with its derivatives,e.g.polyethoxythiophene(PEDOT) and poly(3,4-ethylene dioxythiophene)-poly(styrenesulfonate)(PEDOT:PSS).Finally,the review not only summarizes the research directions and challenges facing the application of electronically conducting polymers,but also looks forward to the development prospects of them,which will provide a way for the practical use of electronically conducting polymers in Li-S/Se batteries with outstanding electrochemical properties in the short run. 展开更多
关键词 Li-S/Se batteries Electronically conducting polymer Various battery components Suppressed"shuttle effect" Outstanding electrochemical properties
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3D spiny AlF_(3)/Mullite heterostructure nanofiber as solid-state polymer electrolyte fillers with enhanced ionic conductivity and improved interfacial compatibility 被引量:1
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作者 Weicui Liu Lingshuai Meng +7 位作者 Xueqiang Liu Lu Gao xiaoxiao wang Junbao Kang Jingge Ju Nanping Deng Bowen Cheng Weimin Kang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第1期503-515,I0013,共14页
Lithium metal batteries assembled with solid-state electrolyte can offer high safety and volumetric energy density compared to liquid electrolyte.The polymer solid-state electrolytes of poly(ethylene oxide)(PEO)are wi... Lithium metal batteries assembled with solid-state electrolyte can offer high safety and volumetric energy density compared to liquid electrolyte.The polymer solid-state electrolytes of poly(ethylene oxide)(PEO)are widely used in lithium metal solid-state batteries due to their unique properties.However,there are still some defects such as low ionic conductivity at room temperature and weak inhibition of lithium dendrite growth.Herein,the spiny inorganic nanofibers heterostructure with mullite whiskers grown on the surface of aluminum fluoride(AlF_(3))nanofibers are introduced into the PEOLi TFSI electrolytes for the first time to prepare composite solid-state electrolytes.The AlF_(3)as a strong Lewis acid can adsorb anions and promote the dissociation of Li salts.Besides,the specially threedimensional(3D)structure enlarges the effective contacting interface with the PEO polymer,which allows the lithium ions to be transported not only along the large aspect ratio of AlF3nanofibers,but also along the mullite phase in the transmembrane direction rapidly.Thereby,the transport channel of lithium ions at the spiny inorganic nanofibers-polymer interface is further improved.Benefiting from these advantages,the obtained composite solid-state electrolyte has a high ionic conductivity of 1.58×10^(-4)S cm^(-1)at 30℃and the lithium ions transfer number of 0.53.In addition,the AlF3has strong binding energy with anions,low electronic conductivity and wide electrochemical stability window,and reduced nucleation overpotential of lithium during cycling,which is positive for lithium dendrite suppression in solid-state electrolytes.Thus,the assembled symmetric Li/Li symmetric batteries exhibit stable cycling performance at different area capacities of 0.15,0.2,0.3 and 0.4 m A h cm^(-2).More importantly,the LiFePO_(4)(LFP)/Li battery still has 113.5 m A h g-1remaining after 400 cycles at 50℃and the Coulomb efficiency is nearly 100%during the long cycle.Overall,the interconnected structure of 3D spiny inorganic heterostructure nanofiber constitutes fast and uninterrupted lithium ions transport channels,maximizing the synergistic effect of interfacial transport of inorganic fillers and reducing PEO crystallinity,thus providing a novel approach to high performance solid-state electrolytes. 展开更多
关键词 3D spiny inorganic nanofibers HETEROSTRUCTURES Composite solid-state electrolytes Ionic conductivity
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Enhanced ionic conductivity in a novel composite electrolyte based on Gd-doped SnO_(2) nanotubes for ultra-long-life all-solid-state lithium metal batteries
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作者 Lugang Zhang Nanping Deng +7 位作者 Junbao Kang xiaoxiao wang Hongjing Gao Yarong Liu Hao wang Gang wang Bowen Cheng Weimin Kang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第2期326-337,I0009,共13页
All-solid-state electrolytes are exceedingly attractive because of the outstanding inherent safety and energy density compared to liquid electrolytes.Whereas,it is still formidable to simultaneously design solid elect... All-solid-state electrolytes are exceedingly attractive because of the outstanding inherent safety and energy density compared to liquid electrolytes.Whereas,it is still formidable to simultaneously design solid electrolytes with favorable electrode/electrolyte interface compatibility and high ionic conductivity in a simple and scalable manner.Hence,the oxygen-vacancy-rich Gd-doped SnO_(2) nanotubes(GDS NTs)are innovatively prepared and applied to the electrolyte of all-solid-state lithium metal batteries for the first time.The addition of GDS NTs can validly construct long-range co ntinuous ion transport networks in the poly(ethylene oxide)(PEO)-based system and greatly improve the mechanical properties of the electrolyte.Compared to the PEO-based electrolyte,the composite electrolyte displays a higher lithium ion conductivity of 2.41×10^(-4) S cm^(-1) at 30℃,a higher lithium ion transference number up to 0.62 and a wider electrochemical window of 5 V at 50℃.In addition,the composite electrolyte manifests outstanding compatibility with high-voltage LiNi_(0.8)Mn_(0.1)Co_(0.1)O_(2)(NMC811)cathode,LiFePO4 cathode and lithium metal anode.The assembled Li/Li symmetric battery exhibits stable Li plating/stripping cycling performance,which can cycle steadily for 1500 h at a capacity of 0.3 mA h cm^(-2).And Li/LiFePO4 battery still maintains a high capacity of 131.54 mA h g^(-1) at 0.5C after 800 cycles,which has a superior capacity retention rate of 93.2%.The obtained novel composite electrolyte has promising application prospects in the field of all-solid-state lithium metal cells. 展开更多
关键词 All-solid-state lithium metal batteries Gd-doped SnO2 nanotubes Interfacial stability Oxygen vacancies Solid-state composite electrolytes
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Fluoridation routes,function mechanism and application of fluorinated/fluorine-doped nanocarbon-based materials for various batteries:A review
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作者 Weicui Liu Nanping Deng +5 位作者 Gang wang Ruru Yu xiaoxiao wang Bowen Cheng Jingge Ju Weimin Kang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第10期363-393,I0011,共32页
With the popularity and widespread applications of electronics,higher demands are being placed on the performance of battery materials.Due to the large difference in electronegativity between fluorine and carbon atoms... With the popularity and widespread applications of electronics,higher demands are being placed on the performance of battery materials.Due to the large difference in electronegativity between fluorine and carbon atoms,doping fluorine atoms in nanocarbon-based materials is considered an effective way to improve the performance of used battery.However,there is still a blank in the systematic review of the mechanism and research progress of fluorine-doped nanostructured carbon materials in various batteries.In this review,the synthetic routes of fluorinated/fluorine-doped nanocarbon-based(CF_x)materials under different fluorine sources and the function mechanism of CF_x in various batteries are reviewed in detail.Subsequently,judging from the dependence between the structure and electrochemical performance of nanocarbon sources,the progress of CF_x based on different dimensions(0D–3D)for primary battery applications is reviewed and the balance between energy density and power density is critically discussed.In addition,the roles of CF_x materials in secondary batteries and their current applications in recent years are summarized in detail to illustrate the effect of introducing F atoms.Finally,we envisage the prospect of CF_x materials and offer some insights and recommendations to facilitate the further exploration of CF_x materials for various high-performance battery applications. 展开更多
关键词 Nanocarbon materials Fluorinated/fluorine-doped effect Function mechanism Various batteries
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