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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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Ozone Adsorption on Graphene: Ab Initio Study and Experimental Validation

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Title
Ozone Adsorption on Graphene: Ab Initio Study and Experimental Validation
Other Titles
Ozone Adsorption on Graphene: Ab Initio Study and Experimental Validation
Author
Lee, GeunsikLee, BongkiKim, JiyoungCho, Kyeongiae
Issue Date
2009-08
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.113, no.32, pp.14225 - 14229
Abstract
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on the graphene basal plane with a binding energy of 0.25 eV, and the physisorbed molecule can chemically react with graphene to form an epoxide group and an oxygen molecule. The activation energy barrier from physisorption to chemisorption is 0.72 eV, and the chemisorbed state has the binding energy of 0.33 eV. These binding energies and energy barrier indicate that the ozone adsorption on graphene is gentle and reversible. An atomic layer deposition experiment on ozone treated graphite has confirmed the presence of uniform hydrophilic groups on the graphene basal plane. This finding can be applied to diverse chemical functionalization of graphene basal planes
URI
https://scholarworks.unist.ac.kr/handle/201301/13285
URL
http://pubs.acs.org/doi/abs/10.1021/jp904321n
DOI
10.1021/jp904321n
ISSN
1932-7447
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CHM_Journal Papers
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