Journal
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Volume 5, Issue 3, Pages 2255-2264Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.6b02583
Keywords
Antimony; Adsorption; alpha-MnO2 nanofibers; DFT study
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Funding
- Brook Byers Institute for Sustainable Systems, Hightower Chair and Georgia Research Alliance at the Georgia Institute of Technology
- Major Program of the National Natural Science Foundation of China [51290282]
- National Natural Science Foundation of China [51422813, 51378490]
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Herein, we report the synthesis and characterization of a novel alpha-MnO2 nanofibers (MO-2) prepared via morphological and phase transitions from delta-MnO2 nano particles under hydrothermal reaction in the presence of graphene oxide (GO) for the first time. The MO-2 shows long, compact, and uniform nanofiber morphology. The adsorption properties of antimonite (Sb(III)) and antimonate (Sb(V)) on MO-2 were investigated using batch experiments of adsorption isotherms and kinetics. Experimental results show that the adsorption behavior of Sb on MO-2 is spontaneous, exothermic, and pH-dependent and follows the monolayer Langmiur isotherm model, pseudo-second-order kinetic model and external mass transfer model. MO-2 has maximum Sb(III) and Sb(V) adsorption capacities of 111.70 and 89.99 mg/g, respectively. Density functional theory (DFT) calculations indicate that both Sb(III) and Sb(V) have monodentate and bidentate complexes on the (110) facet. The adsorption energies (E-ad) analysis demonstrates that the formed monodentate and bidentate complexes of Sb(III) (-2.31 and -2.70 eV, respectively) and Sb(V) (-2.17 and -2.85 eV, respectively) on the (110) facet are stable. And it can be confirmed that Sb(III) and Sb(V) are chemisorbed on the surface of MO-2 according to the analyses of partial density of state (PDOS) and Dubinin Radushkevich (DR) isotherm model.
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