Tin monooxide monolayer as promising anode materials for recharge ion batteries

Abstract

Using density functional theory, Li, Na and Mg adsorption and diffusion on a SnO monolayer were investigated. The energetically favored adsorption sites and diffusion paths for Li, Na and Mg were determined. The adsorption energies were in the range of -1.25 ~ -0.94 eV, -0.99 ~ -0.78 eV, and -1.11 ~ -0.66 eV for Li, Na and Mg adsorption with concentrations between x=0.03125-1.0 in MXSnO (M=Li, Na, or Mg). The volume evolutions were within -4% ~ 8% after Li, Na and Mg adsorption. The smallest energy barriers were 0.31, 0.24 and 0.21 eV for Li, Na and Mg, respectively, diffusing on the SnO monolayer. The SnO monolayer showed strong adsorption stability and low Li, Na and Mg diffusion energy barriers with small volume deformations. Therefore, the SnO monolayer is a promising anode material for rechargeable ion batteries.