The decomposition properties of H2O2 molecule over Fe3O4 (111)

(110)

and (001) surfaces were systematically investigated by using density functional theory (DFT) calculations. Hg adsorption and oxidation mechanisms over H2O2/Fe3O4 system were studied. Binding energies

optimized geometries

Mulliken population

and molecular orbital analysis of partial density of states (PDOS) between Hg and H2O2/Fe3O4 surfaces were proposed. The most favored configurations of H2O2 decomposition

which was associated with the generation mechanism of OH groups

as well as the intermediates of Hg species were discussed. The results showed that OH radicals were more likely produced on Fe3O4 (111)

(001) A

and (110) A surfaces. The oxidative activity of OH produced on different surfaces varies a lot. In addition

Mulliken charge population revealed Hg0 oxidation when the systems were in equilibrium because a large number of electrons transferred from Hg0 to the surface hydroxyl. The calculated binding energies suggested that the process of HO-Hg-OH and Hg-OH generation were exothermic on Fe3O4 surface with H2O2. The desorption analysis showed that HO-Hg-OH and Hg-OH intermediates had a lower desorption energy when they detached from the surface.