First-Principles Study on the Synergistic Mechanism of SnO2 and Graphene As a Lithium Ion Battery Anode

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• 作者：Ling Miao ; Jiangbin Wu ; Jianjun Jiang ; Pei Liang
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：23-27
• 全文大小：355K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1932-7455

文摘

Using first-principles calculations, we investigated the effect of the synergistic mechanism on the properties of a SnO₂ and graphene hybrid structure, including the stability, electronic, and Li diffusion performance. The stable interface formed by C鈥揙 covalent bonds not only improves the structural stability but also makes the hybrid structure more conductive than the semiconducting SnO₂. The calculated binding energies and diffusion barriers show that Li tends to insert into the interface, and a new pathway along the SnO₂(110) direction for Li rapid diffusion with a low barrier is found.