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

Title
Systematic Investigation into Mg2+/Li+ Dual-Cation Transport in Chevrel Phases Using Computational and Experimental Approaches
Authors
조병원김창삼정경윤이준근하정훈조재현김광범
Issue Date
2017-06
Publisher
The Journal of Physical Chemistry C
Citation
VOL 121, NO 23-12623
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.
URI
http://pubs.kist.re.kr/handle/201004/65959
ISSN
1932-7447
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KIST Publication > Article
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