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<p>The sodium ion de-intercalation voltage in doped metal-organic framework (MOF) UAX-1 [ZnNa(m-BDC)<sub>2</sub>] (m-BDC = 1,3-benzene-dicarboxylate) was investigated using density functional theory (DFT). The sodium chemical potential in the cathode was employed to accurately calculate the de-intercalation voltage. Utilizing the full-potential linearized augmented plane wave (FPLAPW) approach combined with the generalized gradient approximation (GGA), we computed the average intercalation voltage for UAX-1 after doping with various ions-including Mg, Y, S, Co, Cs, and Si-by replacing the original zinc ions within the framework. The results revealed changes in the electronic structure upon sodium de-intercalation, as observed through volume optimization and calculated sodium de-intercalation voltages. Density of states (DOS), Projected Density of States (PDOS), and band structure profiles indicate that the doped MOFs exhibit semiconducting behavior with narrow band gaps. These properties make the doped MOFs promising candidates as novel cathode materials for sodium-ion batteries, offering potential advancements in energy storage technology.</p>

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The dance of sodium: de-intercalation voltage in metal-organic frameworks

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月7日

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  • Eman F. Shams,
  • Hammed H. A. M. Hassan,
  • Abdul-Hamid Emwas,
  • Mariusz Jaremko,
  • Mohan L. Verma,
  • Morsy Abu-Youssef

摘要

The sodium ion de-intercalation voltage in doped metal-organic framework (MOF) UAX-1 [ZnNa(m-BDC)2] (m-BDC = 1,3-benzene-dicarboxylate) was investigated using density functional theory (DFT). The sodium chemical potential in the cathode was employed to accurately calculate the de-intercalation voltage. Utilizing the full-potential linearized augmented plane wave (FPLAPW) approach combined with the generalized gradient approximation (GGA), we computed the average intercalation voltage for UAX-1 after doping with various ions-including Mg, Y, S, Co, Cs, and Si-by replacing the original zinc ions within the framework. The results revealed changes in the electronic structure upon sodium de-intercalation, as observed through volume optimization and calculated sodium de-intercalation voltages. Density of states (DOS), Projected Density of States (PDOS), and band structure profiles indicate that the doped MOFs exhibit semiconducting behavior with narrow band gaps. These properties make the doped MOFs promising candidates as novel cathode materials for sodium-ion batteries, offering potential advancements in energy storage technology.