刘锁江论文“Role of SO2 and H2O in the mercury adsorption on ceria surface: a DFT study”被Fuel（IF：5.128）接收发表（2019.09.25）

Release time:2019-09-27

Description of Publication:Ceria (CeO2) based catalysts have been widely reported as potential materials for elemental mercury (Hg0) oxidation in flue gas. However, the effect of sulfur dioxide (SO2) and water vapor (H2O) on Hg0 adsorption over CeO2, which is critical for subsequent Hg0 oxidation are still unclear. The detail reaction mechanisms involved in Hg0 adsorption on CeO2(111) surface in the presence of SO2 and H2O were investigated with first-principles calculations based on density functional theory. The results suggest that SO2 was chemical adsorbed on CeO2(111) surface through S atom interacting with O top site. The adsorption energies and density of state indicate that SO2 interacted with the surface lattice oxygen of CeO2 to form a SO3-like species.

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