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首页> 外文期刊>International Journal of Electrochemical Science >Tin Monooxide Monolayer as Promising Anode Materials for Recharge Ion Batteries
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Tin Monooxide Monolayer as Promising Anode Materials for Recharge Ion Batteries

机译：单氧化锡单层作为可再充电离子电池的阳极材料

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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.
机译：利用密度泛函理论，研究了Li，Na和Mg在SnO单层上的吸附和扩散。确定了Li，Na和Mg在能量上有利的吸附位点和扩散路径。 Li，Na和Mg的吸附能量分别在-1.25〜-0.94 eV，-0.99〜-0.78 eV和-1.11〜-0.66 eV的范围内，浓度在MXSnO中x = 0.03125-1.0（M = Li ，钠或镁）。吸附锂，钠和镁后，体积变化在-4％〜8％范围内。 Li，Na和Mg的最小能垒分别为0.31、0.24和0.21 eV，在SnO单层上扩散。 SnO单层显示出强大的吸附稳定性和低的Li，Na和Mg扩散能垒，且体积变形较小。因此，SnO单层是用于可再充电离子电池的有希望的负极材料。

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