华东师范大学学报(自然科学版) ›› 2015, Vol. 2015 ›› Issue (3): 105-115.doi: 10.3969/j.issn.1000-5641.2015.03.013

• 化学 • 上一篇    下一篇

MoS2的电化学表征与探究(英)

张贤惠,陈珍莲,陈晓波,黎军   

  1. 中国科学院 宁波材料技术与工程研究所, 浙江 宁波315201
  • 收稿日期:2014-03-27 出版日期:2015-05-25 发布日期:2015-05-28
  • 通讯作者: 陈珍莲, 女,助理研究员, 研究方向为材料物理与化学. E-mail:chenzl@nimte.ac.cn
  • 作者简介:张贤惠, 女, 硕士研究生, 研究方向为锂离子电池. E-mail:zhangxianhui@nimte.ac.cn.
  • 基金资助:

    国家自然科学基金(11174301, 21303235); 973计划(2012CB722700);863计划(2013AA050901); 宁波市创新团队(2011B82005)

Characterization of and insight into the electrochemistry of MoS2

ZHANG Xian-hui,CHEN Zhen-lian,CHEN Xiao-bo, LI Jun   

  • Received:2014-03-27 Online:2015-05-25 Published:2015-05-28

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 MoS2 in 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

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