Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium-air batteries
- Authors
- Lee, Ji Hye; Kang, Sung Gu; Kim, Il Tae; Kwon, Soonchul; Lee, Inwon; Lee, Seung Geol
- Issue Date
- 15-Feb-2016
- Publisher
- SPRINGER
- Keywords
- Lithium-air batteries; N-doped graphene; Oxygen reduction reaction; Lithium oxides; Density functional theory
- Citation
- THEORETICAL CHEMISTRY ACCOUNTS, v.135, no.3, pp.1 - 9
- Journal Title
- THEORETICAL CHEMISTRY ACCOUNTS
- Volume
- 135
- Number
- 3
- Start Page
- 1
- End Page
- 9
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/8569
- DOI
- 10.1007/s00214-016-1805-0
- ISSN
- 1432-881X
- Abstract
- We utilized density functional theory (DFT) study to understand the adsorption mechanism of lithium oxides (LixO2) onto N-doped graphene during oxygen reduction reaction (ORR) for lithium-air batteries. We systematically proposed two possible ORR pathways and examined various adsorption configurations in each system, including for the O-2 and Li ORR reactants and the LiO2 and Li2O2 ORR products. The doping of the N atom into graphene was calculated to enhance the adsorption of O-2, but to attenuate the adsorption of Li, because of the repulsion between the electron-rich N-doped graphene and the electron-donating Li atom, and the attraction of this N-doped graphene for electronegative O-2. Nevertheless, since the adsorption of Li onto N-doped graphene (-1.001 to -0.503 eV) was still stronger than the adsorption of O-2 (-0.280 to -0.215 eV), Li should bind N-doped graphene first. Moreover, N-doped graphene was calculated to bind LiO2 (-0.588 eV) more strongly than was pristine graphene (-0.450 eV). Additionally, the Li2O2 configuration that yielded the most stable adsorption on N-doped graphene was calculated to yield an adsorption energy of -0.642 eV, which is more favorable than that for pristine graphene (-0.630 eV). Overall, N-doped graphene was found to strengthen the adsorption of lithium oxides (LixO2) and increase charge transfer to substantial levels.
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