DFT calculations indicate the Li|Li3OCl interface is structurally and electronically stable with localized charge redistribution, and lithium insertion is energetically unfavorable in most electrolyte layers.
Atoms, molecules, solids, and surfaces: Applications of the generalized gra- dientapproximationforexchangeandcorrelation.Physical review B, 46(11):6671
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Electrochemical stability and lithium insertion at the Li|Li3OCl solid electrolyte interface
DFT calculations indicate the Li|Li3OCl interface is structurally and electronically stable with localized charge redistribution, and lithium insertion is energetically unfavorable in most electrolyte layers.