[KSCI] Korea Science Citation Index Service

http://dx.doi.org/10.5714/CL.2015.16.2.116

Mechanisms of Na adsorption on graphene and graphene oxide: density functional theory approach

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)

Publication Information

Carbon letters / v.16, no.2, 2015 , pp. 116-120 More about this Journal

Abstract

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.

Keywords

sodium ion battery; anode; graphene; graphene oxide; density functional theory;

Citations & Related Records

Times Cited By KSCI : 2 (Citation Analysis)

Reference
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