Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 23, Pages 12617-12623Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b03232
Keywords
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Funding
- Energy Efficiency & Resources Program of the Korea Institute of Energy Technology Evaluation and Planning - Korean government Ministry of Trade, Industry & Energy and the KIST institutional program [20142020103090, 2E26292]
- Korea Evaluation Institute of Industrial Technology (KEIT) [20142020103090] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
- Ministry of Science, ICT & Future Planning, Republic of Korea [2E26292] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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.
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