英文论文
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文献类型
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Journal article (JA)
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题名
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Na2MnO3as cathode materials for Na ion batteries: From first-principles investigations
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作者
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Zheng, Lumin(1); Wang, Hewen(2); Luo, Min(1); Wang, Guoqing(1); Wang, Zhiqiang(3); Ouyang, Chuying(1,2)
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作者单位
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(1) Department of Physics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang; 330022, China; (2) College of Chemistry and Chemical Engineering, Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang; 438000, China; (3) Department of Physics, Xiamen University, Xiamen; 361005, China
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通讯作者地址
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Jiangxi Normal Univ, Dept Phys, Lab Computat Mat Phys, Nanchang 330022, Jiangxi, Peoples R China.; Wang, ZQ (reprint author), Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China.
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Email
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ResearchID
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ORCID
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期刊名称
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Solid State Ionics
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出版社
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Elsevier B.V.
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ISSN
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0167-2738
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出版信息
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2018-07, 320:210-214.
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JCR
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2
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影响因子
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2.886
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ISBN
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基金
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Natural Science Foundation of China (NSFC) [11564016, 11664012, 11664013]; Foundation from Education Committee of Jiangxi Province [KILD14024]
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会议名称
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会议地点
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会议开始日期
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会议结束日期
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关键词
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Calculations - Cathodes - Electric batteries - Electrodes - Electronic properties - Electronic structure - Ions - Lithium-ion batteries - Secondary batteries - Sodium-ion batteries - Stability - Transition metal compounds - Transition metals
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摘要
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Structure, electronic properties and Na ion migration dynamics of layered-Na2MnO3are studied from first-principles calculation. Results show that the lattice constant of the Na2MnO3is much larger comparing with that of the Li2MnO3. This gives rise to two advantages of the Na2MnO3compound as cathode materials for Na ion batteries. Firstly, the energy gap of the Na2MnO3(1.18 eV) is smaller than that of the Li2MnO3(1.62 eV), which is beneficial to the rate performance. Secondly, the large Na-O interlayer distance enables the Na ion diffusion with comparable energy barriers to that of Li ion, although Na ion has much larger atomic radius. Very interestingly, it is also found that Na ion in the transition metal (TM) layer is energetically more favorable in the Na2MnO3compound, comparing with that of Li in the TM layer in Li2MnO3, which is beneficial to the structural stability during the charge/discharge process. Our results provide reasonable explanations to the experimentally observed good performance of the Na2MnO3as cathode material for Na ion batteries. ? 2018 Elsevier B.V.
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一级学科
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Chemistry, Physical; Physics, Condensed Matter
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WOS入藏号
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WOS:000436219600027
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EI收录号
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20181104895455
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DOI
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10.1016/j.ssi.2018.02.039
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ESI
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PHYSICS
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收录于
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SCIE, EI
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