We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH 4. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH4, because the lithium cations in LiBH4 are shifted more on one side of the double-well potential of Li+. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm2. H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)