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

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 (V-cell) of about 1.09 V. 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 V-cell 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 V-cell from 1.09 to 3.07 V which is larger in comparison to the V-cell which has been predicted for carbon nanotubes, C-24 fullerene, and functionalized BN nanosheets. (C) 2016 Elsevier B.V. All rights reserved.