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First Principles Study of Layered Transition Metal Dichalcogenides for Use as Electrodes in Li-Ion and Mg-Ion Batteries

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We present a first principles investigation of lithium- and magnesium-intercalation into each of the layered transition metal dichalcogenides. Using a consistent and thorough methodology, we investigate 84 TMDC materials (transition... Click to show full abstract

We present a first principles investigation of lithium- and magnesium-intercalation into each of the layered transition metal dichalcogenides. Using a consistent and thorough methodology, we investigate 84 TMDC materials (transition...

Keywords: layered transition; metal dichalcogenides; transition metal; first principles; ion

Journal Title: Journal of Materials Chemistry A
Year Published: 2023

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