Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)

Korea Institute of Science and Technology Information (한국과학기술정보연구원)
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Effect of hydrogen on adsorption of hydrocarbon fragments on graphene

  • Cho, Sangmo (Department of Physics and Graphene Research Institute (GRI), Sejong University)
  • Published : 2014.03.21
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Abstract

We investigate the effect of hydrogen on adsorption of hydrocarbon molecules on graphene with density functional theory (DFT) calculations. In this study, we calculate the binding energies of hydrogen molecule, carbon atom and other hydrocarbon fragments such as CHx (x=1, 2, 3, 4) on graphene to find the most stable adsorption site. Then, to study the effect of hydrogen, we investigate the adsorption of hydrocarbon fragments in the presence of hydrogen atoms on graphene.

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