Bo Zhao , Xi Sun , Linbo Qin , Qiang Zhang , Zeli Wang , Wangsheng Chen , Jun Han
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引用次数: 0
Abstract
Mn/CNT is a kind of low temperature catalyst, which can effectively remove elemental mercury from flue gas at low temperature, but its mercury removal ability was significantly inhibited by SO2. In this work, the inhibition mechanism of SO2 was investigated by first-principle calculation based on density functional theory. Three different surfaces of Mn/CNT were constructed: MnO/CNT, MnO2/CNT and Mn2O3/CNT, and the adsorption of Hg0 and SO2 on these three surfaces were studied. It suggests that adsorption energy of Hg0 on MnO/CNT is the highest, which is −2.42 eV. Combined with the electron partial density of states (PDOS) after adsorption, SO2 can compete with Hg0 for the same Mn active site on the catalyst surface during the adsorption process, and the adsorption capacity of Hg0 is weaker than that of SO2. Oxidation path of Hg0 to HgO on the surface of Mn/CNT indicates that the generation of HgO needs to cross at least two energy barriers, with energies of 0.552 eV and 1.25 eV, respectively. However, when Hg0 was oxidized to HgO and adsorbed on the surface of Mn/CNT, SO2 could reduce it to Hg0 again, generating SO3 to block elemental mercury oxidation.
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