select the suitable product when ethylene oxide react with HBr
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Catalytic oxidation of elemental mercury (Hg0) through a selective catalytic reduction (SCR) system is a promising method to reduce mercury emissions from coal-burning power plants. The density functional theory (DFT) and periodic slab models were used to study the reaction mechanism of Hg0 oxidation by HBr on V2O5/TiO2 SCR catalyst surface. The interaction mechanisms of Hg0, HBr, HgBr, and HgBr2 on V2O5/TiO2(001) were investigated. The oxidation reaction energy profiles and the corresponding geometries of the intermediates, final states, and transition states were researched.
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