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Oxygen vacancies with localized electrons direct a functionalized separator toward dendrite-free and high loading LiFePO_(4)for lithium metal batteries

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Journal of Energy Chemistry 2022年第12期75卷 38-45,I0002页

作者： Qi An Qing Liu Shimin Wang Lixiang Liu Han Wang Yongjiang Sun Lingyan Duan Genfu Zhao Hong Guo School of Materials and Energy Yunnan UniversityNo.2Green Lake North RoadKunming 650091YunnanChina Institute for Integrative Nanosciences Leibniz IFW DresdenHelmholtzstraße 2001069 DresdenGermany

The pursuit of high energy density has promoted the development of high-performance lithium metal batteries(LMBs).However,the underestimated but non-negligible dendrites of Li anode have been observed to shorten battery ***,a composite separator(TiO_(2-x)@PP),in which TiO_(2)with electron-localized oxygen vacancies(TiO_(2-x))is coated on a commercial PP separator,is fabricated to homogenize lithium ion transport and stabilize the lithium anode *** the utilization of TiO_(2-x)@PP separators,the symmetric lithium metal battery displays enhanced cycle stability over 800 h under a high current density of 8 m A cm^(-2).Moreover,the LMBs assembled with high-loading LiFePO_(4)(9.24 mg cm^(-2))deliver a stable cycling performance over 900 cycles at a rate of 0.5 *** theoretical studies based on density functional theory(DFT)further unveil the *** favorable TiO_(2-x)is beneficial for facilitating fast Li+migration and impeding anions *** addressing the Li dendrite issues,the use of TiO_(2-x)@PP separator potentially provides a facile and attractive strategy for designing well-performing LMBs,which are expected to meet the application requirements of rechargeable batteries.

关键词： Oxygen vacancy Ionic transport regulation Dendrite-free localized electrons High loading

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localized electrons Accelerated Ionic and Charge Transfer for Superior Lithium Storage

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Renewables 2023年第5期1卷 572-581页

作者： Zhaoqian Li Yingke Ren Wangchao Chen Tingting Wei Lie Mo Yang Huang Hong Zhang Guozhong Cao Linhua Hu Key Laboratory of Photovoltaic and Energy Conservation Materials CASInstitute of Solid State PhysicsHefei Institutes of Physical ScienceChinese Academy of SciencesHefeiAnhui 230031 College of Science Hebei University of Science and TechnologyShijiazhuang 050018 School of Chemistry and Chemical Engineering Anhui Province Key Laboratory of Advanced Catalytic Materials and Reaction EngineeringHefei University of TechnologyHefei 230009 University of Science and Technology of China HefeiAnhui 230026 Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center Hebei International Joint Research Center for Computational Optical Imaging and Intelligent SensingSchool of Mathematics and Physics Science and EngineeringHebei University of EngineeringHebeiHandan 056038 Department of Materials Science and Engineering University of WashingtonSeattleWashington 98195

The electrochemical energy storage performance is greatly determined by the charge transfer and ion transportation occurring in the electrode ***,the enhancement of electric conductivity and ionic mobility is vital for high-performing and stable metal ion ***,we report the properties of oxygen vacancies(VO)and carbon co-doped TiO_(2) hollow spheres(HS-TiO_(2))and compared them with fully oxidized white TiO_(2) hollow spheres(W-TiO_(2)).Theoretical calculations and experimental results revealed that the introduction of carbon dopant and VO in anatase TiO_(2) reduced the bandgap and the existence of localized electrons,leading to a lower migration barrier of Li ions that promoted faster ion diffusion kinetics,enabling the HS-TiO_(2) with higher reversibility during the insertion and extraction of Li ions than the W-TiO_(2).This HS-TiO_(2) delivered superior lithium storage properties with a specific discharge capacity of 214.6 mAh g^(-1) for the 100th cycle at 200 mA g^(-1) and 116.3 mAh g^(-1) over 2000 cycles at a high rate of 2 A g^(-1).

关键词： titanium dioxide localized electrons uniform hollow structure oxygen vacancies lithium-ion batteries

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Unique adsorption behaviors of NO and O_2 at hydrogenated anatase TiO_2(101)

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Chinese Chemical Letters 2018年第6期29卷 765-768页

作者： Fei Li Wen-Hao Huang Xue-Qing Gong Key Laboratory for Advanced Materials Centre for Computational Chemistry and Research Institute of Industrial Catalysis School of Chemistry and Molecular Engineering East China University of Science and Technology

Titanium dioxide（TiO2） is one of the most widely studied transition metal oxides, especially for its unique performances in heterogeneous photocatalysis. Different phases of TiO2 have been found to exhibit different photo-activities, though the origins are still not fully understood. In this work, we use the density functional theory（DFT） calculations, corrected by on-site Coulomb and long-range dispersion interactions, to study the adsorptions of nitric oxide（NO） and oxygen（O2） molecules on the clean and hydrogenated anatase TiO2（101） surfaces. We also compare the detailed calculated results regarding their structural, energetic and electronic properties with those obtained at rutile TiO2（110）. It has been found that the behaviors of the surface localized electrons being transferred from adsorbed H, as well as the adsorption behaviors of NO and O2 are quite different at the two surfaces, which can be attributed to their characteristic local bonding structures around the surface hydroxyl. These results may also help explain the different photocatalytic activities of these two main facets of anatase and rutile TiO2

关键词： Anatase TiO2(101) Rutile TiO2(110) Surface adsorptions Surface hydroxyls localized electrons Photocatalysis Density functional theory

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