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In this paper, density functional theory has been applied to study the mechanism of anti-SO2 poisoning and selective catalytic reduction (SCR) reaction on a MoO3/V2O5 surface. According to the calculation results, the SO2 molecule can be converted into SO3 on V2O5(01 and further transformed into NH4HSO4, which poisons V2O5. If V2O5 and MoO3 are combined with each other, charge separation of V2O5 and MoO3, which are negatively and positively charged, respectively, occurs at the interface. In ammonium bisulfate liquid droplets on the M
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