Two-dimensional (2D) Dirac materials
exhibit promising
characteristics
as anode materials due to their exceptional conductivity and versatile
properties. This study explores the potential of TiB2 monolayers
as a 2D Dirac anode for both lithium-ion batteries (LIBs) and nonlithium-ion
batteries (NLIBs) using density functional theory. Our findings demonstrate
that TiB2 monolayers possess outstanding mechanical, dynamic,
and thermal stability. The calculated adsorption energy values suggest
that the adsorption of Li, Na, and Mg atoms on the TiB2 monolayer is a favorable process. Additionally, the TiB2 monolayer maintains its metallic nature and undergoes minimal volume
expansion (<2%) during Li/Na/Mg intercalation, ensuring excellent
conductivity and long-term cycle stability. The ultralow barrier energy
for Li, Na, and Mg (0.04, 0.06, and 0.07 eV, respectively) along with
a suitable open-circuit voltage indicates exceptional charging and
discharging capabilities. Moreover, the high specific storage capacities
of 771, 771, and 3084 mA h g–1 for Li, Na, and Mg,
respectively, surpass those of traditional anode materials like graphite.
Ab initio molecular dynamics simulations reveal that the TiB2 monolayer is stable at room temperature. This research offers valuable
insights for the development of advanced rechargeable metal-ion batteries
with high capacity and a lightweight design.