BN endofullerenes as anode materials for magnesium-ion batteries: a density functional theory study

We present a density functional theory study of the effect of encapsulation of halogens (Cl, Br) and chalcogens (O, S, Se) in the interaction of the B12N12 nanocages with the Mg2 thorn cation. Our aim is to predict whether these boron nitride endofullerenes could be suitable anode materials for magnesium-ion batteries, which are considered a cheap, sustainable, and safe substitute to lithium batteries. To assess their potentiality as negative electrodes, the formation energy, the interaction energy, and the cell voltage have been calculated for each system. Remarkable cell voltages have been obtained with the encapsulation of chalcogen atoms; the effect increases down the group, reaching a cell voltage of 3.50 V for selenium-based anodes. & COPY; 2023 Elsevier Ltd. All rights reserved.