Density Functional Theory Calculations of Lithium Adsorption and Insertion to Defect-Free and Defective Graphene

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• 作者：Yasuharu Okamoto
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：July 7, 2016
• 年：2016
• 卷：120
• 期：26
• 页码：14009-14014
• 全文大小：380K
• 年卷期：0
• ISSN：1932-7455

文摘

Density functional theory calculations with periodic boundary conditions were performed to clarify the interaction between lithium atoms and a graphene sheet. Three types of graphene sheets—defect-free, containing carbon vacancies V_Cn (n = 1, 2, 3, 4, 6, 10, 13, 16, and 24), and their hydrogen-terminated carbon vacancies—were examined in this study. We found that a lithium atom inserted into bare carbon vacancy V_Cn (n ≥ 3) is more stable than that in bulk lithium metal and that it is trapped by the vacancy. On the other hand, a lithium atom inserted into the hydrogen-terminated carbon vacancies is less stable than that in bulk metal. These results suggest that the electrochemical in-plane insertion of lithium ions into the bare carbon vacancies is possible, whereas the insertion into the hydrogen-terminated vacancies is unlikely because the precipitation of lithium metal is energetically more favorable.