Anion-Assisted Delivery of Multivalent Cations to Inert Electrodes – MgTFSI2:THF@graphene

Imagining a race to a negatively charged inert (graphene) electrode between calculated stable coordination complexes of Mg2+ cations. Anion (TFSI) coordination is a key factor in deciding which cations are reduced.

Advanced free energy sampling calculations reveal that TFSI anions assist in bringing Mg cations closer for reduction at an inert graphene electrode.

The explicit involvement of unstable anions in Mg deposition may explain cell inefficiencies due to SEI formation

and inspire new chemistry for more efficient electrolytes.

Research Details

  • Metadynamics provides access to the multiplicity of long-lived ion complexes at electrode interfaces
  • The dominant bulk species are not necessarily the active/relevant species at the interface.
  • The anion chemistry rather than the charge of a complex is the driving factor for its prevalence at the interface.

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DOI: 10.1021/acs.jpclett.1c00943

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