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자료유형
동향자료
저자정보
Moon, Hye Sook (Department of Organic Material Science and Engineering, Pusan National University) Lee, Ji Hye (Department of Organic Material Science and Engineering, Pusan National University) Kwon, Soonchul (School of Civil and Environmental Engineering, Georgia Institute of Technology) Kim, Il Tae (Department of Chemical and Biological Engineering, Gachon University) Lee, Seung Geol (Department of Organic Material Science and Engineering, Pusan National University)
저널정보
한국탄소학회 Carbon letters Carbon letters 제16권 제2호
발행연도
2015.1
수록면
116 - 120 (5page)

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We investigated the adsorption of Na on graphene and graphene oxide, which are used as anode materials in sodium ion batteries, using density functional theory. The adsorption energy for Na on graphene was -0.507 eV at the hollow sites, implying that adsorption was favorable. In the case of graphene oxide, Na atoms were separately adsorbed on the epoxide and hydroxyl functional groups. The adsorption of Na on graphene oxide-epoxide (adsorption energy of -1.024 eV) was found to be stronger than the adsorption of Na on pristine graphene. However, the adsorption of Na on graphene oxide-hydroxyl resulted in the generation of NaOH as a by-product. Using density of states (DOS) calculations, we found that the DOS of the Na-adsorbed graphene was shifted down more than that of the Na-adsorbed graphene oxide-epoxide. In addition, the intensity of the DOS around the Fermi level for the Na-adsorbed graphene was higher than that for the Na-adsorbed graphene oxide-epoxide.

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