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.
Du
Aijun
A
The University of Queensland, Australian Institute for Bioengineering and Nanotechnology, Centre for Computational Molecular Science, QLD 4072, Brisbane, Australia. a.du@uq.edu.au
Zhu
Zhonghua
Z
Smith
Sean C
SC
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