Huaijin Zhu, Nianxiang Qiu, Gang Fang, Shiyu Du

First-principles study on the structure and electronic properties of M2CSx (M = Sc, Ti, Y, Zr and Hf, x = 1, 2)

  • General Chemical Engineering
  • General Chemistry

S-functionalized MXenes have attracted extensive attention as electrode materials for potential metal ion batteries. The M2CS is stronger than that of the M2CS2 due to the stronger p–d hybridization between the M-d state and the C/S-p state.

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