期刊
APPLIED SURFACE SCIENCE
卷 386, 期 -, 页码 84-95出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2016.05.154
关键词
Al-doped graphene; Fe-doped graphene; Arsenic pollution; Methylated arsenic; Arsenic adsorption
类别
资金
- project FONDECYT [3140314, 1130072]
- project ICM [120082]
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 sigma As-O 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. (C) 2016 Elsevier B.V. All rights reserved.
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