Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

Abstract

The development of anode materials with good stability, high capacity, and excellent electrical conductivity is an important challenge for high-performance Li-ion batteries. Herein, the feasibility of BeB2 and MgB2 monolayers as Li-ion batteries anode materials has been theoretically investigated. The simulation results reveal that the BeB2 and MgB2 monolayers maintain good electrical conductivity throughout the lithiation process. Meanwhile, the Li–BeB2 and Li–MgB2 systems exhibit small changes in lattice (−1.66 and 1.75%) during the lithiation/delithiation process showing good cycle stability. The BeB2 and MgB2 monolayers exhibit high energy density for Li adsorption due to the high storage capacities (1749.8 and 1750.9 mAh g–1) and low average open-circuit voltage (0.333 and 0.697 V). The Li storage capacities of BeB2 and MgB2 are 4.5 times higher than that of the commercial anode material graphite. These results demonstrate that BeB2 and MgB2 monolayers can be used as promising alternative anode materials with high energy density for Li-ion batteries.

First-Principles Study of 2D Haeckelite C7N as a High-Capacity Anode for Post-Lithium-Ion Batteries

“…(a) OCV and volume expansion as a function of K/Na/Ca content and (b) comparison of theoretical storage capacity and diffusion energy barriers of K/Na/Ca on C 7 N with other well-known two-dimensional anode materials for LIBs from the literature ,,,,− …”

Monolayer α-beryllene as an anode material for magnesium ion batteries with high capacity and low diffusion energy barrier

“…Previous studies on 2D Be-based materials like Be 2 C and BeB 2 show relatively high capacity for LIBs (1785 mA h g À1 and 1749.8 mA h g À1 , respectively). 24,25 Recently, a 2D a-beryllene monolayer with high stability and metallic behavior was predicted by Sun et al 26 Hopefully, a 2D a-beryllene monolayer has potential application in MIBs with high specific capacity. In this study, we investigate the feasibility of an a-beryllene monolayer as the anode material for MIBs by first-principles calculations.…”

Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

“…Oil and other traditional energy sources are becoming increasingly scarce worldwide, and there is an urgent need to effectively develop and utilize renewable energy sources, such as solar, wind, and tidal energy. However, the supply of these new energy sources is unstable and continuous, so it needs to be converted into electrical energy before output, which has promoted the study of rechargeable batteries. − Energy storage systems have a significant impact on people’s daily lives in recent decades, from personal electronics to electric and hybrid cars to massive power grids and a wide range of electronic equipment. − The energy storage market is dominated by rechargeable lithium-ion batteries (LIBs) owing to their superior energy storage capacity, increased cycle life, and low weight. − However, the rising demand for high-power electricity raises the bar for LIBs energy-storage capacity requirements. − Utilizing superior battery electrode materials is an efficient way to increase capacity, as the capability is closely related to the electrochemical properties of electrode materials. − …”