Effect of hydrogen on adsorption of hydrocarbon fragments on graphene

Effect of hydrogen on adsorption of hydrocarbon fragments on graphene

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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.
경진대회: 나노물리 나노물리 » 3회 경진대회
태그: lcaodftlab
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17. 8. 8 오후 1:51
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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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