Prediction of Molecular Structures and Electron Affinities of Metal-Solvent Complexes

Schematic of the reduction of various metal (Li/Na/K/Mg/Ca/Zn)-solvent clusters (~300 models) and solvent molecules at metal anode interphase. (Inset) Decomposition of Mg2+-(DME)3 molecular complex upon reduction and subsequent C-O bond cleavage.

Scientific Achievement

Simulated molecular structures and the reductive stabilities of many monovalent and divalent metal ion complexes with organic solvents.

Significance and Impact

The data serve as a library of fundamental knowledge to enable deeper understanding of electrode-electrolyte interfacial structures and electrochemical reactions.

Research Details

  • Performed density functional theory calculations of complexation structures and the electron affinities of 300 Metal (Li/Na/K/Mg/Ca/Zn)-solvent species.
  • Identified linear relationships between binding enthalpies of Li+ ion and other monovalent and divalent metal ions with solvent molecules. Linear relationships identified between the binding energies of metal ions (M: Na+, K+, Mg2+, Ca2+, Zn2+) with dimethoxy ethane, tetrahydrofuran and H2O molecule(s) and corresponding lithium ion complexes.
  • Simulations predict spontaneous reductive decomposition of dimethoxy ethane (DME) solvent in the presence of Mg2+ ion in the Mg2+-(DME)3 complex.

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DOI: 10.1149/1945-7111/ab9c7b

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