Fig. 4 | Nature Communications

Fig. 4

From: Reversible and selective ion intercalation through the top surface of few-layer MoS2

Fig. 4

DFT calculations for alkali ions penetration through MoS2. a Schematic representation of alkali–ion intercalation through a single MoS2 layer. The intercalation pathways allow the penetration of Li+ and Na+ while block K+. b Energy barriers for penetration through perfect MoS2 (navy blue) and MoS2 with VS (dark green), VS2, (purple) and VMo (red) for Li+, Na+, and K+, respectively

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