MoS2的电化学表征与探究(英)

doi:10.3969/j.issn.1000-5641.2015.03.013

摘要/Abstract

摘要： 结合实验和第一性原理计算,对MoS₂首次充放电过程中的第一阶段相变的结构变化进行了研究.研究表明1.1V处的电压平台对应于锂离子嵌入量0.56,
锂离子都是嵌入2H相的八面体空位,与计算出的平台电压值及MoS2的相稳定特性都相吻合.但当锂离子嵌入量超过1.0时, 晶体结构向无定形结构转变,导致后续充电过程中不出现平台特征. 此外,通过对比MoS₂和LiCoO₂ 的嵌入能量项,本文探究了决定正极与负极材料本征电压差的物理机制.}

关键词: 锂离子电池, MoS2结构特性, 电化学性能, 第一性原理计算

Abstract: By combining experimental methods with first-principles calculations this article reports the determination of the structural characters of MoS₂in the first discharging and charging cycling, where the first stage phase transformation occurs.The significant voltage plateau at 1.1 V is attributed to lithium
insertion on octahedral vacancy sites of 2H-Lix MoS2 with lithium concentration (x)up to 0.56, which corresponds with the calculated voltage and phase stability of MoS $_{2}$ . However, the ensuing amorphization for $x$ over 1.0 immediately removes the plateau character from the charging curve. Furthermore, we offer a comparison to LiCoO2 to investigate the physical mechanism of the anode and cathode voltaic

Key words: lithium-ion batteries, MoS₂, structural characters, electrochemistry, first-principles calculations

中图分类号:

O646.21

张贤惠,陈珍莲,陈晓波. MoS2的电化学表征与探究(英)[J]. 华东师范大学学报(自然科学版), 2015, 2015(3): 105-115.

ZHANG Xian-hui,CHEN Zhen-lian,CHEN Xiao-bo, LI Jun. Characterization of and insight into the electrochemistry of MoS2[J]. Journal of East China Normal University(Natural Sc, 2015, 2015(3): 105-115.

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