Improving As(III) adsorption on graphene based surfaces: impact of chemical doping

On the basis of quantum chemistry calculations, the adsorption of As(III) onto graphene based adsorbents has been studied. The energetic and molecular properties that characterize the adsorption have been analyzed, and new adsorbents were proposed. The experimentally reported inefficient adsorption...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-05, Vol.17 (18), p.12056-12064
Main Authors: Cortés-Arriagada, Diego, Toro-Labbé, Alejandro
Format: Article
Language:English
Subjects:
Adsorbents
Adsorption
Aluminum
Graphene
Iron
Quantum chemistry
Silicon
Surface chemistry
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Summary:On the basis of quantum chemistry calculations, the adsorption of As(III) onto graphene based adsorbents has been studied. The energetic and molecular properties that characterize the adsorption have been analyzed, and new adsorbents were proposed. The experimentally reported inefficient adsorption of As(III) by intrinsic graphene is theoretically characterized by a low adsorption energy (∼0.3 eV), which is decreased by solvent effects. Two stable conformations were found for the adsorbent-adsorbate systems. The As(III) removal by unmodified oxidized graphene (GO) reaches a medium size adsorption strength (∼1 eV), even stable considering a solvent environment. The efficiency of the adsorbents for As(III) removal is sorted as Al-G > Fe-G ≫ Si-G ≫ GO ≫ G. Therefore, Al, Si and Fe doped graphene are considered as potential materials for efficient As(III) removal.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp01313e