Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations

被引：300

作者：

Du, Aijun ^{[1
]}

Zhu, Zhonghua ^{[2
]}

Smith, Sean C. ^{[1
]}

机构：

[1] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

[2] Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2010年 / 132卷 / 09期

关键词：

ELECTRON-GAS; WAVE;

D O I：

10.1021/ja100156d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：2876 / +

页数：4

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