DFT study of the oxidation of Hg0 by O2 on an Mn-doped buckled g-C3N4 catalyst
Due to the water-insoluble nature of Hg 0, its oxidization to Hg 2+, which is water-soluble, is
a viable approach for its effective removal at coal-fired plants using existing flue gas
desulfurization (FGD) unit. In this study, the adsorption and oxidation of elemental mercury
on an Mn-doped gC 3 N 4 material were investigated. The spin-polarized density functional
theory method was adapted to optimize the geometry structures and then to determine the
corresponding electronic structures, while the CI-NEB method was adopted to search for the …
a viable approach for its effective removal at coal-fired plants using existing flue gas
desulfurization (FGD) unit. In this study, the adsorption and oxidation of elemental mercury
on an Mn-doped gC 3 N 4 material were investigated. The spin-polarized density functional
theory method was adapted to optimize the geometry structures and then to determine the
corresponding electronic structures, while the CI-NEB method was adopted to search for the …
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