Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Cortés-Arriagada, Diego; Toro-Labbé, Alejandro

Abstract

The ability of Al and Fe-doped graphene for the adsorption of trivalent and pentavalent methylated arsenic compounds was studied by quantum chemistry computations. The adsorption of trivalent methylarsenicals is reached with adsorption energies of 1.5–1.7 eV at neutral conditions; while, adsorption of pentavalent methylarsenicals reaches adsorption energies of 3.3–4.2 eV and 1.2–2.4 eV from neutral to low pH conditions, respectively. Moreover, the weakening of the interacting σAsO bond in the pollutant structure played an important role in the stability of the adsorbent–adsorbate systems, determining the adsorption strength. In addition, the pollutant adsorption appears to be efficient in aqueous environments, with even high stability at ambient temperature; in this regard, it was determined that the trivalent and petavalent forms are mainly adsorbed in their neutral and anionic forms at neutral pH, respectively. Therefore, Al and Fe-doped graphene are considered as potential future materials for the removal of methylated arsenic pollutants.

Más información

Título de la Revista: APPLIED SURFACE SCIENCE
Volumen: 386
Editorial: Elsevier
Fecha de publicación: 2016
Página de inicio: 84
Página final: 95
URL: https://www.sciencedirect.com/science/article/abs/pii/S016943321631193X
DOI:

10.1016/j.apsusc.2016.05.154

Notas: ISI/SCOPUS