Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage

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• 作者：Hoonkyung Lee ; Jisoon Ihm ; Marvin L. Cohen ; Steven G. Louie
• 刊名：Nano Letters
• 出版年：2010
• 出版时间：March 10, 2010
• 年：2010
• 卷：10
• 期：3
• 页码：793-798
• 全文大小：553K
• 年卷期：v.10,no.3(March 10, 2010)
• ISSN：1530-6992

文摘

We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca−Ca distance of 10 Å without clustering of the Ca atoms, and up to six H₂ molecules can bind to a Ca atom with a binding energy of 0.2 eV/H₂. A Ca-decorated zigzag graphene nanoribbon (ZGNR) can reach the gravimetric capacity of 5 wt % hydrogen. We also consider various edge geometries of the graphene for Ca dispersion.