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Metal-Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMoO. | LitMetric

AI Article Synopsis

  • - The optimization of electrode materials for Li-ion batteries involves balancing cost, performance, and sustainability, with structural integrity during charge/discharge cycles being a key performance factor.
  • - The study focuses on LiScMoO, a compound with metal-metal bonded Mo atoms, which shows potential as an anode material due to its ability to maintain structure and minimize change during lithiation.
  • - Characterization methods reveal two-phase regions related to Li ordering, providing insights into the design principles for stable and reversible Li ion insertion/extraction in battery materials.

Article Abstract

Electrode materials for Li-ion batteries require optimization along several disparate axes related to cost, performance, and sustainability. One of the important performance axes is the ability to retain structural integrity though cycles of charge/discharge. Metal-metal bonding is a distinct feature of some refractory metal oxides that has been largely underutilized in electrochemical energy storage, but that could potentially impact structural integrity. Here LiScMoO, a compound containing triangular clusters of metal-metal bonded Mo atoms, is studied as a potential anode material in Li-ion batteries. Electrons inserted though lithiation are localized across rigid Mo triangles (rather than on individual metal ions), resulting in minimal structural change as suggested by diffraction. The unusual chemical bonding allows this compound to be cycled with Mo atoms below a formally +4 valence state, resulting in an acceptable voltage regime that is appropriate for an anode material. Several characterization methods including potentiometric entropy measurements indicate two-phase regions, which are attributed through extensive first-principles modeling to Li ordering. This study of LiScMoO provides valuable insights for design principles for structural motifs that stably and reversibly permit Li (de)insertion.

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Source
http://dx.doi.org/10.1021/jacs.1c12070DOI Listing

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