F-encapsulated B12N12 fullerene as an anode for Li-ion batteries: A theoretical study

Abstract

We investigated the performance of a BN nanocluster, and its structurally manipulated forms as anode materials for Li-ion batteries (LIBs) by means of density functional theory calculations. The pristine cluster shows a low performance with the electrochemical cell voltage (Vcell) of about 1.09V. Thus, we introduced two strategies to improve the performance of the cluster, including the hydrogenation of B atoms of the B12N12 or encapsulation an anion inside the cage. The first strategy failed by demonstrating a negative Vcell because of the stronger interaction of atomic Li with the hydrogenated cluster compared to the cationic Li. While, encapsulating a fluoride inside the B12N12 nanocage significantly increases the Vcell from 1.09 to 3.07V which is larger in comparison to the Vcell which has been predicted for carbon nanotubes, C24 fullerene, and functionalized BN nanosheets.