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Elemental mercury oxidation mechanism by gaseous advanced oxidation method was studied using density functional theory on Fe3O4 (111) surface containing H2O2 molecule. Fetet1- and Feoct2-terminated Fe3O4 (111) surfaces have been simultaneously considered both in H2O2 decomposition and hydroxyl pre-adsorbed Fe3O4 (111) interfaces. It is found that the Feoct2-terminated surface was more favored for...
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