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Lee, Seung Geol
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Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach

Author(s)
Lee, Ji HyeKang, Sung GuMoon, Hye SookPark, HyunKim, Ii TaeLee, Seung Geol
Issued Date
2015-10
DOI
10.1016/j.apsusc.2015.05.119
URI
https://scholarworks.unist.ac.kr/handle/201301/81851
Citation
APPLIED SURFACE SCIENCE, v.351, pp.193 - 202
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.
Publisher
ELSEVIER
ISSN
0169-4332
Keyword (Author)
Lithium air batteriesGrapheneOxygen reduction reactionLithium oxidesDensity functional theory
Keyword
GENERALIZED GRADIENT APPROXIMATIONTOTAL-ENERGY CALCULATIONSDOPED CARBON NANOTUBESAIR BATTERIESLI ADSORPTIONOXYGEN REDUCTIONHYBRID SYSTEMTHEORY DFTLI-O-21ST-PRINCIPLES

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