Systematic Investigation into Mg2+/Li+ Dual-Cation Transport in Chevrel Phases Using Computational and Experimental Approaches

Jae Hyun Cho, Jung Hoon Ha, June Gunn Lee, Chang Sam Kim, Byung Won Cho, Kwang Bum Kim, Kyung Yoon Chung

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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. (Chemical Equation Presented).

Original languageEnglish
Pages (from-to)12617-12623
Number of pages7
JournalJournal of Physical Chemistry C
Volume121
Issue number23
DOIs
Publication statusPublished - 2017 Jun 15

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Cations
Positive ions
cations
Energy barriers
Hybrid systems
Transport properties
Cyclic voltammetry
Density functional theory
Activation energy
transport properties
trapping
Ions
activation energy
density functional theory
energy
ions
interactions
Temperature

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Cho, Jae Hyun ; Ha, Jung Hoon ; Lee, June Gunn ; Kim, Chang Sam ; Cho, Byung Won ; Kim, Kwang Bum ; Chung, Kyung Yoon. / Systematic Investigation into Mg2+/Li+ Dual-Cation Transport in Chevrel Phases Using Computational and Experimental Approaches. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 23. pp. 12617-12623.
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Systematic Investigation into Mg2+/Li+ Dual-Cation Transport in Chevrel Phases Using Computational and Experimental Approaches. / Cho, Jae Hyun; Ha, Jung Hoon; Lee, June Gunn; Kim, Chang Sam; Cho, Byung Won; Kim, Kwang Bum; Chung, Kyung Yoon.

In: Journal of Physical Chemistry C, Vol. 121, No. 23, 15.06.2017, p. 12617-12623.

Research output: Contribution to journalArticle

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AU - Cho, Jae Hyun

AU - Ha, Jung Hoon

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AU - Cho, Byung Won

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AB - 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. (Chemical Equation Presented).

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