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- W2943150401 abstract "The control of mercury (Hg0) is one of the most important environmental problems but a long-standing challenge in environment. Current research efforts for mercury removal mainly focus on the development of economical, effective, and recyclable sorbents, while the carbon-based metal sorbents with magnetism have been rarely studied. Here, we proposed the FeN3-embedded carbon (FeN3-C) as the efficient sorbent for Hg0 adsorption from first-principles computations. Our calculation results show that the incorporated FeN3 in carbon endows the carbon with magnetic and metallic properties and that the gas phase Hg0 can be efficiently adsorbed on FeN3-C through the chemisorption mechanism with the adsorption energy of −66.27 kJ/mol. Moreover, the unoccupied d-orbital of Fe in FeN3-C can hybridize with the Hg s- and d-orbitals and accept electron density from the Hg s- and d-orbitals, which is the “acceptance” process between Hg0 and FeN3-C. Additionally, according to the equilibrium constant, Hg0 adsorption on FeN3-C is beneficial at low temperature. Our theoretical study not only reveals that the nonprecious FeN3-embedded carbon possesses great promise to serve as an efficient sorbent for Hg0 adsorption, but also provides a coordination-engineered strategy for searching more efficient carbon-based metal sorbents." @default.
- W2943150401 created "2019-05-09" @default.
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- W2943150401 date "2019-10-01" @default.
- W2943150401 modified "2023-10-18" @default.
- W2943150401 title "FeN3-embedded carbon as an efficient sorbent for mercury adsorption: A theoretical study" @default.
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- W2943150401 doi "https://doi.org/10.1016/j.cej.2019.04.189" @default.
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