4.7 Article

Investigating the potentials of TiVC MXenes as anode materials for Li-ion batteries by DFT calculations

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Functionalized M2TiC2Tx MXenes (M = Cr and Mo; T = F, O, and OH) as high performance electrode materials for sodium ion batteries

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Summary: First-principles calculations were used to study the electrochemical performance of M2TiC2 and M2TiC2Tx as anode materials for sodium ion batteries. O-functionalized MXenes showed higher stability and theoretical storage capacities compared to F and OH terminations, despite hindering sodium diffusion. The diffusion performance of sodium in MXene materials is mainly affected by the functional groups, while interactions between terminations have little effect.

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