Abstract
Adsorption of NO3−, PO43− and ClO4− ions on graphene and doped graphene (B, Al, N, P, Si, BN and 3BN) has been studied using density functional theory considering coronene as graphene model system. The considered oxoanions adsorb preferably on doped coronene, validating the key role of nature of dopant on stability of the complexes. Adsorption of the oxoanions is fairly strong in gas phase and presence of solvent phase decreases the stability of the complexes depending on solvent dielectrics. Results confirm the physisorption (anion⋯π interaction) of oxoanions on un-doped/BN/3BN-doped coronene while chemisorptions of the same on B/Al/P/Si doped coronene. The complexation is exothermic and spontaneous in most cases. Moreover, spectral analysis showed significant variation in electronic properties of un-doped/doped coronene upon complexation.
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