First-principles study of <i>closo</i>-dodecaborates M₂B₁₂H₁₂ (M = Li, Na, K) as solid-state electrolyte materials

Abstract

The closo -dodecaborates M 2 B 12 H 12 (M = Li, Na, K) are studied using first-principles DFT calculations, where this emerging category of B n H n materials is considered as a new class of candidate electrolytes for solid-state batteries.