Two-Dimensional MnO2 as a Better Cathode Material for Lithium Ion Batteries

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• 作者：Shuo Deng ; Lu Wang ; Tingjun Hou ; Youyong Li
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：December 31, 2015
• 年：2015
• 卷：119
• 期：52
• 页码：28783-28788
• 全文大小：405K
• ISSN：1932-7455

文摘

On the basis of first-principles calculations, we have systematically studied the adsorption and diffusion of Li ions on monolayer MnO₂ and compared with other transition metal dichalcogenides (TMDs) and transition metal dioxides (TMOs). Monolayer MnO₂ shows a relatively high Li adsorption energy of 4.37 eV and low Li diffusion barrier of 0.148 eV. The electronic analysis indicates that the electron transferred from Li to the empty orbital of the O atom and there is some orbital coupling between the s orbital of the Li atom and the p_z orbital of the O atom in MnO₂. Due to Li adsorption on both sides of the MnO₂ layer, the theoretical Li storage capacity reaches as high as 616 mAh/g. Our results demonstrated that, compared to other two-dimensional (2D) nanomaterials, monolayer or few-layer MnO₂ exhibits excellent performance on Li storage capacity and diffusion rate and is believed to be a promising electrode material for high-capacity Li ion batteries.