Two-dimensional B2C as a potential anode material for Mg-ion batteries with extremely high theoretical capacity

The development of new high-capacity anode materials using ions other than lithium as a charge carrier is one of the essential strategies in searching for next-generation high-performance rechargeable batteries. Herein, using first-principles computations, we explore a B 2 C monolayer as a potential...

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Bibliographic Details
Published in:Scientific reports 2022-07, Vol.12 (1)
Main Authors: Kasprzak, Grzegorz T., Durajski, Artur P.
Format: Article
Language:English
Subjects:
639/766/119/544
639/766/119/995
Adsorption
Batteries
Boron
Carbon
Energy storage
Graphene
Humanities and Social Sciences
Lithium
multidisciplinary
Optimization
Science
Science (multidisciplinary)
Specific capacity
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Summary:The development of new high-capacity anode materials using ions other than lithium as a charge carrier is one of the essential strategies in searching for next-generation high-performance rechargeable batteries. Herein, using first-principles computations, we explore a B 2 C monolayer as a potential anode material for Mg-ion batteries. The high stability of the free-standing B 2 C monolayer has been demonstrated via calculating the adsorption energy, phonon dispersion, and ab-initio molecular dynamics simulations. The metallic character of the B 2 C monolayer, desirable from the point of view of energy storage, ensures good electronic conductivity during the battery charge/discharge process. The calculated migration energy barrier, open-circuit voltage, and theoretical specific capacity of the B 2 C monolayer are much better than those of some other two-dimensional materials. These findings provide the B 2 C monolayer as a potential candidate for Mg-ion battery anode material with a high theoretical specific capacity of 3187.55 mAh/g.
ISSN:2045-2322
DOI:10.1038/s41598-022-15702-9