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- W2957315720 abstract "Abstract In this work, a quantum chemical study was implemented to characterize the interaction of trivalent arsenic As(III) on the different structural topologies of Fe-doped graphene (FeG) at water environments. It was found that water molecules interact on FeG, but the stability of the FeG-As(III) complexes in water is thermodynamically preferred in all the topologies of FeG, with adsorption energies in the range of 1.1–1.5 eV. The FeG-As(III) complexes are of a coordinative covalent character, which remain bonded even in the presence of water co-adsorption. Otherwise, hydroxide anions show a high stability onto FeG, larger than water and As(III); then, the recovery of FeG after adsorption could be straightforwardly reached by treatment at high pH solutions. Therefore, FeG could be implemented as a superior sorbent for a high removal efficiency of arsenic in aqueous environments." @default.
- W2957315720 created "2019-07-23" @default.
- W2957315720 creator A5050688912 @default.
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- W2957315720 date "2019-09-01" @default.
- W2957315720 modified "2023-09-26" @default.
- W2957315720 title "Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study" @default.
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- W2957315720 doi "https://doi.org/10.1016/j.molliq.2019.111137" @default.
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