Systematic Investigation into Mg2+/Li+ Dual-Cation Transport in Chevrel Phases Using Computational and Experimental Approaches,The Journal of Physical Chemistry C

当前位置： X-MOL 学术 › J. Phys. Chem. C › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Systematic Investigation into Mg2+/Li+ Dual-Cation Transport in Chevrel Phases Using Computational and Experimental Approaches
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-05-17 00:00:00 , DOI: 10.1021/acs.jpcc.7b03232
Jae-Hyun Cho _{1,

2} , Jung Hoon Ha ₂ , June Gunn Lee ₂ , Chang-Sam Kim ₂ , Byung Won Cho ₂ , Kwang-Bum Kim ₁ , Kyung Yoon Chung _{2,

3}

Affiliation

Computational and experimental investigations into the Li⁺, Mg²⁺, and Mg²⁺/Li⁺ dual-cation transport properties within the Chevrel phase Mo₆S₈ have been performed. Five representative paths were selected for 3D diffusion, and their corresponding energy barriers were determined. Based on density functional theory calculation results, we reveal phenomena of the cation trapping, sluggishness of Mg²⁺ ion transport, and synchronized movement of inserted cations induced by repulsive interactions. The computational results were further validated by cyclic voltammetry carried out at ambient to high temperatures, from which apparent diffusion constants and activation energies for each case were determined. We found broad agreement between the theoretical and experimental results and suggest an optimum scenario for charge–discharge processes within the dual-cation hybrid system.

中文翻译：

利用计算和实验方法系统研究Mg ²⁺ / Li ⁺双阳离子在雪佛尔相中的迁移

已经进行了在Chevrel相Mo ₆ S _8中Li ⁺，Mg ²⁺和Mg ²⁺ / Li ⁺双阳离子迁移性质的计算和实验研究。选择了5个代表性路径进行3D扩散，并确定了它们相应的能垒。基于密度泛函理论的计算结果，揭示了Mg ²⁺的阳离子俘获现象，迟滞现象。离子迁移，以及由排斥相互作用引起的插入阳离子的同步运动。通过在环境温度至高温下进行的循环伏安法进一步验证了计算结果，由此确定了每种情况下的表观扩散常数和活化能。我们在理论和实验结果之间找到了广泛的共识，并提出了双阳离子混合系统中充放电过程的最佳方案。

更新日期：2017-06-02

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南