Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations
Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations
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DOI：
10.1021/ja100156d
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发表时间：
2010-03-10
影响因子：
15
通讯作者：
Smith, Sean C.
中科院分区：
文献类型：
--
作者：
Du, Aijun;Zhu, Zhonghua;Smith, Sean C.
缺乏明显的“带隙”是用石墨烯制造纳米晶体管的一个巨大障碍。在这里，我们使用密度泛函计算来首次证明诸如在最近合成的多孔石墨烯（http：//www.sciencedaily.com/releases/2009/11/091120084337.htm）中证明的孔隙率打开带隙。带隙的大小（3.2 eV）与最流行的光催化Mania和石墨C3N4材料相当。此外，由于Li阳离子的自然分离，Li修饰的多孔石墨烯对氢的吸附比常规Li掺杂的石墨烯强得多。导致12wt%的潜在储氢重量容量。根据控制合成的最新实验进展，这些结果揭示了多孔石墨烯在纳米电子和清洁能源中实际应用的新潜力。
The lack of an obvious "band gap" is a formidable hurdle for making a nanotransistor from graphene. Here, we use density functional calculations to demonstrate to the first time that porosity such as evidenced in recently synthesized porous graphene (http://www.sciencedaily.com/releases/2009/11/091120084337.htm) opens a band gap. The size of the band gap (3.2 eV) is comparable to most popular photocatalytic Mania and graphitic C3N4 materials. In addition, the adsorption of hydrogen on Li-decorated porous graphene is much stronger than that in regular Li-doped oraphene due to the natural Separation of Li cations. leading to a potential hydrogen storage gravimetric capacity of 12 wt %. In light of the most recent experimental progress on controlled synthesis, these results Uncover new potential for the practical application of porous graphene in nanoelectronics and clean energy.