encapsulated and hydrogenated B24N24 nanocluster as an anode for Li-ion batteries:A DFT study

We investigated the performance of a BN nanocluster, and its structurally manipulated forms as anodematerials for Li-ion batteries (LIBs) by means of density functional theory calculations. The pristine clustershows a low performance with the electrochemical cell voltage (Vcell) of about 1.07 V. Thus, we introducedtwo strategies to improve the performance of the cluster, including the hydrogenation of B atoms of theB24N24 or encapsulation an anion inside the cage. The first strategy failed by demonstrating a negative Vcellbecause of the stronger interaction of atomic Li with the hydrogenated cluster compared to the cationic Li.While, encapsulating a fluoride inside the B24N24 nanocage signi ficantly increases the Vcell from 1.07 to2.90 V which is larger in comparison to the Vcell which has been predicted for carbon nanotubes, C24fullerene, and functionalized BN nanosheets.

Keywords:

nanocluster , batteries , B24N24