Designing anode materials with high lithium specific
capacity is
crucial to the development of high energy density lithium (ion) batteries.
Herein, a distinctive lithium growth mechanism, namely, the restricted
multilayered growth for lithium, and a strategy for lithium storage
are proposed to achieve a balance between ultrahigh specific capacity
and the need to avert uncontrolled dendritic growth of lithium. In
particular, based on first-principles computation, we show that the
Al2C monolayer with a planar tetracoordinate carbon structure
can be an ideal platform for realizing the restricted multilayered
growth mechanism as a two-dimensional (2D) anode material. Furthermore,
the Al2C monolayer exhibits the ultrahigh specific capacity
of lithium of 4059 mAh/g, yet with a low diffusion barrier of 0.039–0.17
eV and low open circuit voltage in the range of 0.002–0.34
V. These novel properties render the Al2C monolayer a promising
anode material for future lithium (ion) batteries. Our study also
offers a design of promising 2D anode materials with a high specific
capacity, fast lithium-ion diffusion, and safe lithium storage.