Structural, Electronic and Vibrational Properties of B24N24 Nanocapsules: Novel Anodes for Magnesium Batteries

Structural, Electronic and Vibrational Properties of B24N24 Nanocapsules: Novel Anodes for Magnesium Batteries Domenico Corona Department of Physics, University of Rome Tor Vergata and INFN, Via della Ricerca Scientifica 1, 00133 Rome, Italy http://orcid.org/0000-0001-9053-9744 Francesco Buonocore Energy Technologies and Renewable Sources (TERIN) Department, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Casaccia Research Centre, 00123 Rome, Italy http://orcid.org/0000-0001-5028-4468 Friedhelm Bechstedt Institut für Festkörpertheorie und-Optik, Friedrich Schiller Universität, Max Wien Platz 1, 07743 Jena, Germany http://orcid.org/0000-0002-3294-6082 Massimo Celino Energy Technologies and Renewable Sources (TERIN) Department, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Casaccia Research Centre, 00123 Rome, Italy http://orcid.org/0000-0002-9707-991X Olivia Pulci Department of Physics, University of Rome Tor Vergata and INFN, Via della Ricerca Scientifica 1, 00133 Rome, Italy http://orcid.org/0000-0002-9725-487X

We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24 nanocapsules with the divalent magnesium cation. In particular, to foretell whether these BN nanostructures could be proper negative electrodes for magnesium-ion batteries, the structural, vibrational and electronic properties, as well as the interaction energy and the cell voltage, which is important for applications, have been computed for each system, highlighting their differences and similarities. The encapsulation of halogen and chalcogen diatomic molecules increases the cell voltage, with an effect enhanced down groups 16 and 17 of the periodic table, leading to better performing anodes and fulfilling a remarkable cell voltage of 3.61 V for the iodine-encapsulated system.
01 26 2024 271 nano14030271 https://creativecommons.org/licenses/by/4.0/ 10.3390/nano14030271 https://www.mdpi.com/2079-4991/14/3/271 https://www.mdpi.com/2079-4991/14/3/271/pdf