Theoretical Investigation of the Intercalation Chemistry of Lithium/Sodium Ions in Transition Metal Dichalcogenides

Among various two-dimensional compounds, transition metal dichalcogenides (TMDs or MX2) are a group of materials attracting growing research interest for potential applications as battery electrodes. Here we systematically investigate the electrochemical performance of a series of MX2 (M = Mo, W, Nb, Ta; X = S, Se) upon Li/Na intercalation through first-principles calculations. MoX2 and WX2 were found to have lower voltages while those of NbX2 and TaX2 were higher than 1.5 V. By applying the rigid-band model, we found that the energy gained for electrons to transfer from Li/Na to MX2 could serve as a descriptor for characterizing voltages of MX2.The linear relation between the descriptor and voltages is useful for screening candidates for electrodes with desired voltage. Migration barriers for Li/Na ions were approximately 0.3 eV in MoX2/WX2 and 0.5 eV in NbX2/TaX2. The low barriers suggest a reasonable rate performance when these TMDs are used as electrodes. By stacking different MX2 with distinct proper...

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