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VX (X = S, Se) as anchoring materials for lithium-sulfur batteries – A theoretical study

Lihong Song,Mingang Zhang,Xiangyu Cao,Jin Guo

Computational Materials Science（2022）

Cited 3|Views4
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Abstract
•The adsorption mechanism of Li2S on VS and VSe are calculated.•A strong Eb is beneficial for controlling uniform deposition of Li2S on VX.•VS and VSe are promising cathode materials for Li-S batteries.
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Key words
Density functional theory,Adsorption mechanism,Diffusion barrier,Polysulfides
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