Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach
- Authors
- Lee, Ji Hye; Kang, Sung Gu; Moon, Hye Sook; Park, Hyun; Kim, Ii Tae; Lee, Seung Geol
- Issue Date
- 1-Oct-2015
- Publisher
- ELSEVIER
- Keywords
- Lithium air batteries; Graphene; Oxygen reduction reaction; Lithium oxides; Density functional theory
- Citation
- APPLIED SURFACE SCIENCE, v.351, pp.193 - 202
- Journal Title
- APPLIED SURFACE SCIENCE
- Volume
- 351
- Start Page
- 193
- End Page
- 202
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/10044
- DOI
- 10.1016/j.apsusc.2015.05.119
- ISSN
- 0169-4332
- Abstract
- We computationally modeled the adsorptive behavior of O-2, Li, LiO2, and Li2O2 on graphene using density functional theory (DFT) in an effort to understand the mechanisms by which lithium oxides (LixO2) and oxygen reduction reaction (ORR) products adsorb onto graphene-based electrodes during lithiumair battery operation. O-2 weakly adsorbed onto graphene with a binding energy of -0.111 to -0.089 eV, whereas Li strongly adsorbed onto graphene with relatively large binding energy of -1.079 to -0.774 eV. The LiO2 formation energy (-2.453 eV) was much lower than the LiO2 adsorption energy (-0.450 eV) on graphene, indicating that after Li and O-2 had associated, LiO2 adsorbed onto the graphene surface. Among the various Li2O2 adsorption configurations, the parallel configurations in which Li2O2 was oriented along the graphene axis (-0.630 to -0.611 eV) were more favorable than the perpendicular configurations (-0.513 to -0.475 eV). Consequently, more charges were transferred from Li to graphene in a parallel orientation. (C) 2015 Elsevier B.V. All rights reserved.
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