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

Du, Aijun, Zhu, Zhonghua and Smith, Sean C. (2010) Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations. Journal of The American Chemical Society, 132 9: 2876-2877. doi:10.1021/ja100156d


Author Du, Aijun
Zhu, Zhonghua
Smith, Sean C.
Title Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations
Journal name Journal of The American Chemical Society   Check publisher's open access policy
ISSN 0002-7863
1520-5126
Publication date 2010-03-01
Sub-type Article (original research)
DOI 10.1021/ja100156d
Volume 132
Issue 9
Start page 2876
End page 2877
Total pages 2
Place of publication Washington, D.C.
Publisher American Chemical Society
Collection year 2011
Language eng
Formatted abstract
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.
Keyword Augmented wave Method
Epitaxial graphene
Electron gas
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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Created: Sun, 04 Apr 2010, 10:02:58 EST