Multifunctional porous graphene for nanoelectronics and hydrogen storage: new properties revealed by first principle calculations.
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 for 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 titania and graphitic C(3)N(4) materials. In addition, the adsorption of hydrogen on Li-decorated porous graphene is much stronger than that in regular Li-doped graphene 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.
The University of Queensland, Australian Institute for Bioengineering and Nanotechnology, Centre for Computational Molecular Science, QLD 4072, Brisbane, Australia. a.du@uq.edu.au
Aijun
A
Du
Zhonghua
Z
Zhu
Sean C
SC
Smith
D000327:Adsorption; D011211:Electric Power Supplies; D004581:Electronics / Q000295:instrumentation*; D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D013499:Surface Properties
D006108:Graphite; D006859:Hydrogen; D008094:Lithium