Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 43, Pages 19449-19453Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22491c
Keywords
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Funding
- Department of Energy [DE-SC0002623]
- JST in Japan
- [Y1515530U1]
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Ripples naturally occur in graphene sheets. First-principles calculations reveal that, by altering the pyramidalization angles of the carbon atoms, these ripples can be used to direct the chemical reactivity of graphene towards hydrogenation. A fraction of the carbon atoms of a rippled graphene, located around the crests and troughs, show significantly increased reactivity. The remaining carbon atoms have comparable reactivity to those in a flat graphene. To illustrate the increased reactivity, we show that hydrogenation becomes exothermic when the characteristic ratio between the amplitude and wavelength reaches similar to 0.55. This finding offers a practical chemical venue for regioselectivity control of graphene functionalization. While the rippling does not directly affect the band gap of the graphene, the rippling-induced hydrogenation does.
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