插层(化学)
阴极
电解质
尖晶石
电化学
放热反应
相(物质)
材料科学
镁
钠离子电池
电池(电)
分解
无机化学
分析化学(期刊)
化学
化学工程
结晶学
物理化学
热力学
电极
冶金
有机化学
功率(物理)
法拉第效率
工程类
物理
作者
M. Yu. Arsent’ev,Alexander Missyul,Andrey V. Petrov,Mahmoud Hammouri
标识
DOI:10.1021/acs.jpcc.7b01575
摘要
Good cyclability is essential for the potential application of cathode materials. We investigated electrochemical properties of Mg in layered intercalation compound from first-principles using TiS3 as a model system. The calculations showed exothermic phase transformation upon intercalation of Mg from the electrolyte: the geometry optimization of the structure containing 0.5 Mg showed the shift of layers accompanied by change of Mg coordination from square pyramidal to trigonal prismatic. Further increase of the Mg content leads to break of the S–S bonds in the disulfide ion and conversion of the TiS3 layers into ribbons. The obtained phase is metastable and can easily and irreversibly decompose to MgS and TiS2. This means that in order to achieve full theoretical capacity of TiS3 this decomposition has to be suppressed. A very low migration barrier of 0.292–0.698 eV (depending on the Mg content) was found in the [010] direction, which is much lower than the value of analogues, such as layered and spinel TiS2. This finding reveals the potential of TiS3 to become Mg cathode with superior performance compared to similar analogues.
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