Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Nicholas DimakisMuhammad I Bhatti

Abstract

Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li and Na adsorptions on pristine graphene are not stable at all metal coverages examined here. However, the presence of defects on graphene support stabilizes both Li and Na adsorptions. Increased Li and Na coverages cause metal nucleation and weaken adsorption. Defective graphene is associated with the presence of band gaps and, thus, Li and Na adsorptions can be used to tune these gaps. Electronic calculations show that Li⁻ and Na⁻graphene interactions are Coulombic: as Li and Na coverages increase, the metal valences partially hybridize with the graphene bands and weaken metal⁻graphene support interactions. However, for Li adsorption on single vacancy graphene, QTAIM, ELF, and overlap populations calculations show that the Li-C bond has some covalent character. The Li and Na adsorptions on GO are significantly stronger than on graphene and strengthen upon increased coverages. This is due to Li and Na forming bonds with both carbon an...Continue Reading

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Citations

Nov 19, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alessandro Ponti
Aug 10, 2021·Journal of Molecular Graphics & Modelling·L A De SouzaJ C Belchior
May 1, 2020·ACS Applied Materials & Interfaces·Yu-Jen Tsai, Chin-Lung Kuo

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Methods Mentioned

BETA
X-ray

Software Mentioned

CRYSTAL
TOPOND
ELF
QTAIM
EFT
COOP
CRYSTAL17

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